data_1mfs_residue save_MolProbity _Software.Sf_category software _Software.Sf_framecode MolProbity _Software.Entry_ID ? _Software.ID 1 _Software.Name MolProbity _Software.Version 4.0 _Software.Details . save_ save_CYRANGE _Software.Sf_category software _Software.Sf_framecode CYRANGE _Software.Entry_ID ? _Software.ID 2 _Software.Name CYRANGE _Software.Version 2.0 _Software.Details . save_ save_Structure_validation_residue _Structure_validation_residue.Sf_category structure_validation _Structure_validation_residue.Sf_framecode Structure_validation_residue _Structure_validation_residue.Entry_ID ? _Structure_validation_residue.List_ID 1 _Structure_validation_residue.PDB_accession_code 1mfs _Structure_validation_residue.Date_analyzed 2016-10-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.405 HG22 ' CG2' ' A' ' 24' ' ' ILE . 15.6 m . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.29 -0.633 . . . . 1.0 109.29 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . 0.561 ' HD2' ' CD1' ' A' ' 16' ' ' PHE . 0.0 OUTLIER -147.86 143.5 27.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 1.0 109.33 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.457 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 52.9 t -86.17 114.68 23.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 1.0 108.293 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . 0.561 ' CD1' ' HD2' ' A' ' 14' ' ' LYS . 40.8 m-85 -86.19 11.7 11.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 1.0 111.033 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 4.7 t30 -102.64 -43.11 5.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.122 . . . . 1.0 109.321 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 15.2 p -107.39 -38.29 5.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.15 . . . . 1.0 108.295 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 101.1 25.15 8.52 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.461 1.1 . . . . 1.0 110.993 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -102.39 122.42 44.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 0.772 . . . . 1.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -72.51 131.27 42.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 1.0 110.292 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 136.32 -45.03 1.11 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.499 1.124 . . . . 1.0 110.986 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.457 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 37.2 p-80 -118.75 176.09 5.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 0.741 . . . . 1.0 109.599 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.405 ' CG2' HG22 ' A' ' 13' ' ' VAL . 22.6 pt -115.13 169.11 6.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.453 1.096 . . . . 1.0 109.323 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.96 -35.79 79.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 1.0 109.331 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 tppp? -68.28 -19.27 64.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.156 . . . . 1.0 109.278 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -109.96 15.8 22.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.116 . . . . 1.0 109.271 -179.929 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.6 t . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 1.0 108.29 -179.978 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.0 t . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 108.286 -1.005 . . . . 1.0 108.286 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 10.5 m95 -91.22 14.74 13.49 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.993 -1.114 . . . . 1.0 107.993 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.3 tttt -106.38 -44.14 4.6 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 1.143 . . . . 1.0 109.316 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.503 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 25.5 p -108.23 -23.18 12.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 1.0 108.268 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 99.84 -12.31 60.89 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.542 1.152 . . . . 1.0 111.005 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -56.09 101.11 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 0.781 . . . . 1.0 109.298 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -76.43 66.9 2.55 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.494 1.122 . . . . 1.0 110.328 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -170.29 -60.63 0.04 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.536 1.148 . . . . 1.0 111.027 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.503 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 0.9 OUTLIER -84.86 165.96 17.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 0.778 . . . . 1.0 109.583 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 49' ' ' CYS . 44.0 mm-40 -121.95 -178.74 3.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 1.0 110.282 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.9 tpt -60.11 -38.94 84.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 1.0 111.027 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 36.3 tttt -65.31 -20.31 66.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 1.0 109.294 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -121.13 16.75 11.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 1.0 109.32 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 45' ' ' GLN . 46.6 t . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.134 . . . . 1.0 108.29 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.435 ' CG2' HG21 ' A' ' 24' ' ' ILE . 12.8 m . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.342 -0.614 . . . . 1.0 109.342 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 14.6 ptpt -115.53 132.32 56.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 1.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 48.8 t -80.39 110.71 16.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 1.0 108.277 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.47 8.59 21.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 1.124 . . . . 1.0 111.035 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 2.1 t30 -97.19 -42.72 7.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.087 . . . . 1.0 109.297 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 25.7 p -108.17 -39.16 5.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 1.0 108.328 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 103.98 28.04 6.04 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.511 1.132 . . . . 1.0 111.013 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -117.88 137.84 52.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 0.74 . . . . 1.0 109.348 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -84.6 139.9 31.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.153 . . . . 1.0 110.316 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 136.11 -17.32 3.85 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.53 1.143 . . . . 1.0 110.993 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.424 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 56.6 p-80 -155.07 173.44 16.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 0.774 . . . . 1.0 109.601 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.435 HG21 ' CG2' ' A' ' 13' ' ' VAL . 39.8 pt -102.52 164.08 3.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.562 1.164 . . . . 1.0 109.332 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.68 -43.16 84.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 1.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 27.2 ttpt -62.44 -18.61 62.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 1.0 109.312 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -116.32 32.07 6.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 1.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.424 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 46.3 t . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 1.0 108.345 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.4 ' SG ' ' SG ' ' A' ' 39' ' ' CYS . 28.3 t . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 108.291 -1.003 . . . . 1.0 108.291 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 1.5 t90 -91.17 14.5 14.07 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.57 1.169 . . . . 1.0 107.98 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 11.2 tttt -105.64 -43.94 4.8 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.509 1.13 . . . . 1.0 109.3 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.4 ' SG ' ' SG ' ' A' ' 36' ' ' CYS . 24.8 p -108.09 -24.68 11.46 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 1.0 108.261 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.03 12.86 55.98 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.514 1.134 . . . . 1.0 110.983 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . 0.405 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 1.5 tttp -100.47 119.49 38.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 0.765 . . . . 1.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 6.7 pt-20 -82.94 135.04 35.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 1.0 110.323 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 125.03 -14.87 7.43 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.527 1.142 . . . . 1.0 110.977 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.405 ' CE1' ' HB3' ' A' ' 41' ' ' LYS . 5.4 p-80 -146.9 -176.64 5.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 1.0 109.596 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -159.63 -167.3 1.97 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 1.0 110.292 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' MET . . . . . 0.429 ' HA ' ' CB ' ' A' ' 49' ' ' CYS . 0.0 OUTLIER -49.84 -36.95 28.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 1.0 111.003 179.958 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 46' ' ' MET . 8.3 tttt -39.79 -30.89 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 1.0 109.286 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . 0.416 ' N ' ' C ' ' A' ' 46' ' ' MET . 6.6 t0 -155.14 45.14 0.49 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 1.0 109.285 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.429 ' CB ' ' HA ' ' A' ' 46' ' ' MET . 49.2 t . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 1.0 108.281 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 4.3 m . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.32 -0.622 . . . . 1.0 109.32 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -134.87 144.33 47.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 1.0 109.279 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.43 ' N ' ' O ' ' A' ' 23' ' ' HIS . 50.9 t -82.58 118.61 23.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 1.0 108.316 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -88.81 7.78 32.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 1.0 111.014 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -97.83 -42.26 7.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 1.0 109.317 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 14.6 p -108.68 -34.32 6.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 1.0 108.301 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.86 13.65 39.48 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.465 1.103 . . . . 1.0 111.059 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.11 131.37 37.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.763 . . . . 1.0 109.251 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -79.64 133.13 36.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 1.0 110.302 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 139.3 -45.92 0.99 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.553 1.158 . . . . 1.0 110.956 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.43 ' O ' ' N ' ' A' ' 15' ' ' CYS . 41.4 p-80 -120.99 176.12 5.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 0.768 . . . . 1.0 109.586 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.418 ' CG1' ' HB2' ' A' ' 27' ' ' ASN . 28.3 pt -111.12 164.8 6.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 1.0 109.338 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.73 -42.18 83.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 1.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.06 -18.79 63.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 1.0 109.275 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.418 ' HB2' ' CG1' ' A' ' 24' ' ' ILE . 0.2 OUTLIER -112.03 21.98 15.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.541 1.151 . . . . 1.0 109.296 179.969 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 34.1 t . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 1.0 108.332 179.964 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 31.3 t . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 108.28 -1.007 . . . . 1.0 108.28 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -91.15 14.42 14.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 1.0 108.012 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.24 -43.91 4.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 1.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 24.2 p -107.99 -25.01 11.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 1.0 108.31 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 95.13 -5.28 68.25 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.483 1.114 . . . . 1.0 110.998 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.3 mptt -83.01 151.56 25.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 0.792 . . . . 1.0 109.28 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 4.0 pt-20 -106.11 160.87 14.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 1.0 110.297 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 87.92 18.61 55.82 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.559 1.162 . . . . 1.0 110.978 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . . . . . . . . . 1.1 p-80 -176.57 168.07 2.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 0.759 . . . . 1.0 109.592 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 3.6 mt-30 -153.22 -175.51 5.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 1.0 110.329 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' MET . . . . . 0.447 ' C ' ' N ' ' A' ' 48' ' ' ASP . 3.0 ppp? -50.41 -40.96 51.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.102 . . . . 1.0 110.986 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -40.02 -30.25 0.09 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.134 . . . . 1.0 109.333 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . 0.447 ' N ' ' C ' ' A' ' 46' ' ' MET . 4.2 t70 -156.21 40.05 0.36 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.568 1.168 . . . . 1.0 109.261 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 45' ' ' GLN . 34.7 t . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 1.0 108.278 179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 6.4 m . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.302 -0.629 . . . . 1.0 109.302 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . 0.526 ' HE3' ' CZ ' ' A' ' 16' ' ' PHE . 24.9 pttt -121.89 133.83 54.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 1.0 109.301 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.7 t -85.12 114.4 22.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 1.0 108.33 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . 0.526 ' CZ ' ' HE3' ' A' ' 14' ' ' LYS . 0.1 OUTLIER -87.63 7.78 28.29 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.493 1.12 . . . . 1.0 110.951 -179.965 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -96.55 -40.83 8.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.137 . . . . 1.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 22.1 p -110.04 -38.78 5.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.12 . . . . 1.0 108.329 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 100.81 27.49 7.45 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.53 1.144 . . . . 1.0 111.005 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.94 139.52 50.16 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 0.755 . . . . 1.0 109.309 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -83.21 146.89 28.34 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.133 . . . . 1.0 110.335 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 120.54 3.77 11.16 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.425 1.078 . . . . 1.0 111.004 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 32.0 p-80 -175.08 -179.94 1.46 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 0.756 . . . . 1.0 109.633 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 27.7 pt -120.36 168.92 12.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 1.0 109.335 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.92 -37.24 76.2 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 1.0 109.284 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.9 tttp -67.97 -19.8 64.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.127 . . . . 1.0 109.265 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -108.54 15.9 23.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.103 . . . . 1.0 109.284 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.7 t . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 1.0 108.298 179.966 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 26.4 t . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 108.278 -1.008 . . . . 1.0 108.278 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -91.08 14.48 13.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 1.0 108.0 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.464 ' HD3' ' CE ' ' A' ' 46' ' ' MET . 4.8 tptt -104.8 -43.88 4.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 1.0 109.328 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.459 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 16.6 p -108.16 -24.45 11.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 1.0 108.265 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 92.81 3.26 66.27 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.456 1.097 . . . . 1.0 110.988 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.9 mmtp -90.38 140.59 29.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 0.776 . . . . 1.0 109.272 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 4.6 pt-20 -102.57 146.52 28.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 1.0 110.252 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 105.95 16.49 15.18 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.498 1.124 . . . . 1.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.472 ' C ' ' CD2' ' A' ' 44' ' ' HIS . 0.6 OUTLIER -168.21 162.85 13.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 0.793 . . . . 1.0 109.618 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 9.7 pt20 -128.22 -174.77 3.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 1.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' MET . . . . . 0.464 ' CE ' ' HD3' ' A' ' 38' ' ' LYS . 28.4 tpp -59.91 -37.21 78.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.1 . . . . 1.0 111.018 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 4.4 tptt -64.2 -20.8 66.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 1.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -123.13 16.23 9.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 1.0 109.335 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 45' ' ' GLN . 48.9 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 1.0 108.291 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.411 HG22 ' N ' ' A' ' 23' ' ' HIS . 9.8 m . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.285 -0.635 . . . . 1.0 109.285 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.47 126.24 46.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 1.0 109.26 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.558 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 50.7 t -79.43 111.06 15.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 1.0 108.29 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -82.46 7.78 13.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 1.0 111.017 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -97.86 -56.98 2.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 1.0 109.328 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 20.7 p -93.48 -32.86 14.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 1.0 108.304 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 95.11 25.59 14.07 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.513 1.133 . . . . 1.0 110.984 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.7 mtpt -114.67 135.71 53.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.435 0.726 . . . . 1.0 109.265 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.4 pm0 -80.79 147.86 30.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 1.0 110.339 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 122.13 -4.5 10.46 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.476 1.11 . . . . 1.0 110.986 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.558 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 21.9 p-80 -165.71 156.69 13.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 0.773 . . . . 1.0 109.555 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.465 HG13 ' CB ' ' A' ' 27' ' ' ASN . 9.7 pt -92.54 159.79 2.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 1.0 109.333 179.941 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.47 -38.64 87.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 1.0 109.295 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -66.37 -18.81 65.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 1.0 109.317 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.465 ' CB ' HG13 ' A' ' 24' ' ' ILE . 7.8 t30 -118.67 22.2 12.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 1.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.501 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 36.9 t . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 1.0 108.244 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.0 t . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 108.329 -0.989 . . . . 1.0 108.329 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.46 ' HA ' ' CE3' ' A' ' 37' ' ' TRP . 0.0 OUTLIER -91.19 14.27 14.74 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 1.0 107.995 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.02 -43.95 4.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 1.0 109.325 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.534 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 23.4 p -108.1 -25.31 11.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 1.0 108.279 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 90.88 19.09 44.74 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.511 1.132 . . . . 1.0 111.052 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . 0.557 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 0.0 OUTLIER -91.06 121.63 33.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 0.772 . . . . 1.0 109.298 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . 0.437 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 1.0 OUTLIER -86.13 95.9 9.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 1.0 110.333 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 162.65 -58.77 0.29 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.535 1.147 . . . . 1.0 110.97 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.557 ' CE1' ' HB3' ' A' ' 41' ' ' LYS . 9.4 p-80 -92.81 166.81 12.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 0.756 . . . . 1.0 109.617 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 5.5 mm100 -121.35 172.47 8.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 1.0 110.307 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 2.1 ttt -59.41 -40.6 87.21 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.509 1.131 . . . . 1.0 111.003 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.92 -19.67 65.95 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 1.0 109.334 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -120.27 18.06 12.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 1.0 109.299 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 45' ' ' GLN . 45.6 t . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 1.0 108.306 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 16.9 m . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.303 -0.628 . . . . 1.0 109.303 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.98 131.2 57.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.135 . . . . 1.0 109.277 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.42 ' N ' ' O ' ' A' ' 23' ' ' HIS . 42.4 t -75.4 113.72 13.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 1.0 108.309 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -86.82 10.57 15.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 1.0 110.981 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 9.3 t30 -99.66 -41.56 7.26 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 1.0 109.319 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 22.8 p -110.09 -38.29 5.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 1.0 108.295 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.47 25.91 7.53 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.515 1.134 . . . . 1.0 111.02 -179.952 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.19 140.45 48.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 0.77 . . . . 1.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -82.17 145.13 30.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 1.0 110.285 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 123.87 0.44 9.07 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.51 1.132 . . . . 1.0 111.003 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.444 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 43.2 p-80 -175.13 171.01 3.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.433 0.726 . . . . 1.0 109.633 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 32.0 pt -106.5 167.82 3.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 1.0 109.298 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.66 -43.29 84.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 1.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 19.6 ttpp -64.77 -18.54 65.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 1.0 109.287 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 -109.48 18.47 20.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 1.0 109.312 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.444 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 35.4 t . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 1.0 108.307 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.3 t . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 108.289 -1.004 . . . . 1.0 108.289 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 5.4 m0 -91.08 14.28 14.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 1.0 108.01 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -104.38 -43.99 5.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 1.0 109.347 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.479 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 15.8 p -108.03 -25.2 11.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 1.0 108.286 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 92.17 16.53 50.19 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.509 1.131 . . . . 1.0 110.996 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.41 123.6 42.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 0.776 . . . . 1.0 109.316 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -88.24 119.37 28.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 1.0 110.255 -179.936 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 144.88 -48.01 0.73 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.499 1.124 . . . . 1.0 110.991 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.479 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 17.0 p-80 -104.83 164.41 11.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 0.753 . . . . 1.0 109.605 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.436 ' O ' ' N ' ' A' ' 49' ' ' CYS . 5.7 mp0 -120.36 -174.75 2.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 1.0 110.284 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -59.91 -39.97 87.23 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 1.0 110.998 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 3.2 tttm -66.0 -19.14 65.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.55 1.156 . . . . 1.0 109.337 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 14.2 t70 -121.03 17.27 11.68 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.565 1.165 . . . . 1.0 109.276 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 45' ' ' GLN . 43.7 t . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 1.0 108.311 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 17.3 m . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.285 -0.635 . . . . 1.0 109.285 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -128.25 128.29 44.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 1.0 109.321 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.409 ' SG ' ' NE2' ' A' ' 23' ' ' HIS . 53.3 t -85.19 110.86 19.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 1.0 108.304 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -85.5 11.52 10.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 1.0 110.986 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 13.2 t30 -99.85 -45.45 5.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 1.0 109.322 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 20.8 p -107.1 -36.91 6.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 1.141 . . . . 1.0 108.29 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.62 24.93 7.94 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.533 1.145 . . . . 1.0 110.964 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.8 mttp -115.22 139.18 50.16 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.469 0.747 . . . . 1.0 109.312 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.8 pt-20 -81.03 157.68 25.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 1.0 110.322 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 108.03 3.81 33.77 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.514 1.134 . . . . 1.0 110.97 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.409 ' NE2' ' SG ' ' A' ' 15' ' ' CYS . 33.5 p-80 -175.39 161.27 2.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 0.746 . . . . 1.0 109.631 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 42.3 pt -100.75 167.26 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 1.0 109.277 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.76 -41.86 91.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 1.0 109.341 179.943 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 11.0 tttm -62.48 -18.55 62.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 1.0 109.338 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -111.15 22.57 15.09 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.446 1.091 . . . . 1.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 29.6 t . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 1.0 108.255 -179.975 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.425 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 25.5 t . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 108.323 -0.992 . . . . 1.0 108.323 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -90.92 14.15 14.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 1.0 108.03 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -103.62 -43.72 5.29 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 1.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.484 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 10.3 p -108.13 -26.98 10.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 1.0 108.298 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.87 17.47 37.96 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.462 1.101 . . . . 1.0 111.014 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.23 112.24 24.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 0.786 . . . . 1.0 109.347 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -77.06 91.21 3.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 1.0 110.274 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 178.0 -62.38 0.09 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.488 1.117 . . . . 1.0 111.006 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.56 ' CD2' ' HA ' ' A' ' 49' ' ' CYS . 20.4 p-80 -89.5 162.0 15.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 0.778 . . . . 1.0 109.565 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 30.5 mt-30 -100.24 173.55 6.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 1.0 110.297 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 10.1 mtm -59.0 -41.32 87.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 1.0 110.984 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.15 -18.85 65.46 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.128 . . . . 1.0 109.291 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -115.21 19.22 15.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 1.0 109.289 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.56 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 53.5 t . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 1.0 108.336 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 29.5 m . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.295 -0.632 . . . . 1.0 109.295 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.17 142.12 51.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 1.0 109.289 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.552 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 45.4 t -74.14 115.63 13.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 1.0 108.31 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 22.2 t80 -87.51 12.59 11.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 1.0 110.961 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 47.0 t-20 -105.75 -46.86 4.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 1.158 . . . . 1.0 109.305 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 23.4 p -104.32 -29.77 10.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 1.0 108.334 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.79 -7.22 60.86 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.465 1.103 . . . . 1.0 111.014 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.35 121.8 19.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 0.777 . . . . 1.0 109.335 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.5 pt-20 -74.42 133.74 42.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 1.0 110.255 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 142.13 -48.04 0.8 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.554 1.159 . . . . 1.0 111.007 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.552 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 57.1 p-80 -115.74 178.29 4.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 0.753 . . . . 1.0 109.596 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.434 HG13 ' CB ' ' A' ' 27' ' ' ASN . 2.1 pt -107.16 159.49 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 1.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.06 -43.36 91.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.432 1.083 . . . . 1.0 109.302 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 tmmm? -61.18 -21.79 64.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 1.0 109.327 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.434 ' CB ' HG13 ' A' ' 24' ' ' ILE . 12.6 t30 -116.43 34.28 5.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 1.0 109.36 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 51.9 t . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.468 1.105 . . . . 1.0 108.267 -179.973 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.562 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 41.8 t . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 108.319 -0.993 . . . . 1.0 108.319 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 40.4 t-105 -90.78 13.62 15.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 1.0 107.988 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.05 -45.84 4.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 1.0 109.347 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.451 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 8.8 p -108.12 -24.86 11.38 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 1.0 108.288 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.61 16.14 53.09 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.485 1.116 . . . . 1.0 111.035 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.0 tmtt? -79.02 113.76 17.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 0.761 . . . . 1.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . 0.468 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 3.1 pt-20 -75.41 57.07 0.89 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 1.0 110.304 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -152.38 -77.37 0.02 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.508 1.13 . . . . 1.0 110.983 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.562 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 3.0 p-80 -75.55 158.65 32.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 0.744 . . . . 1.0 109.566 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 8.9 mt-30 -105.16 -179.78 4.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.115 . . . . 1.0 110.279 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 6.6 mtt -55.39 -47.94 75.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 1.0 110.95 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 12.1 tttm -62.64 -18.94 63.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 1.0 109.299 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 7.1 t70 -119.88 27.73 8.52 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 1.0 109.323 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.556 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 40.5 t . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 1.0 108.308 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 17.1 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.299 -0.63 . . . . 1.0 109.299 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -125.74 143.84 50.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 1.0 109.301 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.448 ' SG ' ' NE2' ' A' ' 23' ' ' HIS . 41.9 t -78.84 113.95 17.36 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.517 1.136 . . . . 1.0 108.28 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.05 6.95 26.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 1.0 111.024 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 61.4 t-20 -96.81 -45.74 6.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 1.0 109.304 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 17.6 p -103.61 -38.48 7.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 1.0 108.269 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 108.74 -3.18 32.15 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.469 1.106 . . . . 1.0 111.01 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.76 129.29 35.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 0.763 . . . . 1.0 109.282 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.6 133.55 35.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 1.0 110.289 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 141.25 -37.36 1.64 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.512 1.132 . . . . 1.0 110.995 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.448 ' NE2' ' SG ' ' A' ' 15' ' ' CYS . 38.8 p-80 -127.96 -177.48 4.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 0.773 . . . . 1.0 109.599 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.405 ' CG1' ' HB2' ' A' ' 27' ' ' ASN . 36.7 pt -115.73 163.99 12.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 1.0 109.311 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.24 -39.7 79.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 1.0 109.229 -179.905 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 11.4 ttmt -65.38 -18.7 65.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 1.0 109.236 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.405 ' HB2' ' CG1' ' A' ' 24' ' ' ILE . 0.5 OUTLIER -112.08 22.27 15.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 1.0 109.281 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 33.6 t . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 1.0 108.3 179.984 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.4 ' SG ' ' SG ' ' A' ' 39' ' ' CYS . 26.1 t . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 108.31 -0.996 . . . . 1.0 108.31 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 72.8 t-105 -91.02 14.25 14.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 1.0 108.039 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.38 -43.88 5.08 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.121 . . . . 1.0 109.327 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.4 ' SG ' ' SG ' ' A' ' 36' ' ' CYS . 17.0 p -108.11 -26.74 10.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 1.0 108.285 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 98.3 -7.19 61.88 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.494 1.121 . . . . 1.0 111.001 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.47 117.79 10.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 0.747 . . . . 1.0 109.263 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -83.37 96.25 8.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 1.0 110.287 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 175.64 -62.42 0.1 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.524 1.14 . . . . 1.0 110.976 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . . . . . . . . . 9.3 p-80 -92.54 155.69 17.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 0.77 . . . . 1.0 109.599 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 7.3 mm100 -91.42 172.75 8.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 1.0 110.33 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' MET . . . . . 0.414 ' HG3' ' N ' ' A' ' 47' ' ' LYS . 20.2 ptp -58.4 -38.0 76.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 1.0 110.962 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . 0.414 ' N ' ' HG3' ' A' ' 46' ' ' MET . 0.3 OUTLIER -67.07 -22.86 65.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 1.0 109.291 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 15.0 t70 -108.61 18.04 21.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.463 1.102 . . . . 1.0 109.335 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 49.1 t . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 1.0 108.282 179.998 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.598 ' CG2' ' CG2' ' A' ' 24' ' ' ILE . 11.7 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.256 -0.646 . . . . 1.0 109.256 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . 0.529 ' HE3' ' CZ ' ' A' ' 16' ' ' PHE . 5.6 pttt -112.21 144.95 40.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 1.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.3 t -86.08 114.75 23.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 1.0 108.312 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . 0.529 ' CZ ' ' HE3' ' A' ' 14' ' ' LYS . 14.6 m-85 -85.08 12.76 7.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.12 . . . . 1.0 110.999 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . 0.466 ' HB2' ' CB ' ' A' ' 25' ' ' ALA . 44.1 t30 -101.69 -53.92 2.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 1.0 109.301 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 26.4 p -101.84 -23.72 14.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 1.0 108.349 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 93.81 -2.66 69.91 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.525 1.141 . . . . 1.0 110.983 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.74 136.5 37.42 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.466 0.745 . . . . 1.0 109.299 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -87.79 141.15 28.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 1.0 110.305 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 129.07 -18.56 5.56 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.435 1.085 . . . . 1.0 110.981 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 50.7 p-80 -148.76 178.41 8.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 0.743 . . . . 1.0 109.627 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.598 ' CG2' ' CG2' ' A' ' 13' ' ' VAL . 1.5 pt -114.12 169.66 5.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.125 . . . . 1.0 109.311 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.466 ' CB ' ' HB2' ' A' ' 17' ' ' ASN . . . -60.92 -42.11 97.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 1.0 109.292 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.92 -18.64 64.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 1.0 109.308 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 4.0 t30 -115.49 30.15 7.54 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 1.0 109.291 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.9 t . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 1.0 108.315 -179.996 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 46.2 t . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 108.272 -1.01 . . . . 1.0 108.272 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 3.6 t90 -91.15 14.31 14.56 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 107.985 -1.117 . . . . 1.0 107.985 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.3 ttmm -104.62 -43.91 5.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 1.0 109.275 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.401 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 15.5 p -108.12 -23.73 11.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.58 1.175 . . . . 1.0 108.306 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 88.88 7.4 70.89 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.444 1.09 . . . . 1.0 111.039 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.3 mmpt? -98.12 146.1 25.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.439 0.729 . . . . 1.0 109.297 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -96.34 161.92 13.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 1.0 110.255 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.85 -28.54 11.12 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.534 1.146 . . . . 1.0 110.958 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.436 ' CD2' ' N ' ' A' ' 45' ' ' GLN . 35.1 p-80 -134.59 -155.06 0.63 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 0.798 . . . . 1.0 109.556 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.45 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.1 OUTLIER 178.6 -176.89 0.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 1.0 110.303 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' MET . . . . . 0.432 ' HA ' ' CB ' ' A' ' 49' ' ' CYS . 1.9 ttp -50.51 -40.92 52.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 1.0 110.982 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -40.08 -30.22 0.09 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 1.0 109.303 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . 0.427 ' N ' ' O ' ' A' ' 46' ' ' MET . 37.4 m-20 -156.18 40.22 0.36 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 1.0 109.285 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.45 ' N ' ' O ' ' A' ' 45' ' ' GLN . 35.6 t . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.11 . . . . 1.0 108.259 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 30.4 m . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 109.293 -0.632 . . . . 1.0 109.293 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.69 142.39 50.21 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.525 1.141 . . . . 1.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.433 ' N ' ' O ' ' A' ' 23' ' ' HIS . 52.0 t -86.47 111.26 20.38 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 1.0 108.296 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.29 8.23 22.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 1.0 111.002 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . 0.434 ' HB2' ' CB ' ' A' ' 25' ' ' ALA . 63.0 t-20 -96.7 -42.22 8.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 1.0 109.279 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.7 p -108.47 -40.14 5.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 1.0 108.296 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 104.3 27.91 5.99 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.523 1.14 . . . . 1.0 111.01 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -113.12 133.36 55.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 0.775 . . . . 1.0 109.314 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -81.05 135.56 35.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 1.0 110.29 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 135.04 -12.27 4.44 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.513 1.133 . . . . 1.0 110.993 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.433 ' O ' ' N ' ' A' ' 15' ' ' CYS . 37.2 p-80 -159.82 176.09 12.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 0.747 . . . . 1.0 109.611 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 44.9 pt -111.09 166.66 5.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 1.0 109.303 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.434 ' CB ' ' HB2' ' A' ' 17' ' ' ASN . . . -58.04 -40.14 80.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 1.0 109.368 179.949 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.7 ttmm -65.33 -18.56 65.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 1.0 109.313 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -109.99 16.93 21.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.473 1.108 . . . . 1.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 20.2 t . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 1.0 108.273 -179.973 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 34.0 t . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 108.304 -0.998 . . . . 1.0 108.304 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -90.99 14.14 14.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 1.0 108.014 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 11.1 ttmt -103.72 -44.07 5.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 1.084 . . . . 1.0 109.312 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.534 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 9.1 p -107.96 -25.3 11.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 1.0 108.31 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 93.29 10.84 59.1 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.519 1.137 . . . . 1.0 110.975 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 14.6 mmmt -79.59 116.8 20.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 0.751 . . . . 1.0 109.339 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . 0.477 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 3.0 pt-20 -82.14 63.61 6.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 1.0 110.319 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -163.96 -70.62 0.02 OUTLIER Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.506 1.128 . . . . 1.0 110.975 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.534 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 8.2 p-80 -81.62 -171.37 3.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.541 0.789 . . . . 1.0 109.58 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 19.0 mt-30 -163.63 -174.71 3.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 1.0 110.341 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' MET . . . . . 0.433 ' C ' ' N ' ' A' ' 48' ' ' ASP . 0.0 OUTLIER -50.52 -41.27 53.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.454 1.096 . . . . 1.0 110.981 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . 0.417 ' N ' ' SD ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -40.21 -30.06 0.09 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 1.0 109.318 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . 0.433 ' N ' ' C ' ' A' ' 46' ' ' MET . 15.7 t70 -156.06 40.73 0.38 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 1.0 109.247 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 45' ' ' GLN . 39.1 t . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.115 . . . . 1.0 108.309 179.948 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 8.9 m . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.282 -0.636 . . . . 1.0 109.282 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.6 pttp -145.11 134.84 23.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 1.0 109.314 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.563 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 41.6 t -79.91 117.3 20.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 1.0 108.27 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -83.29 9.65 10.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 1.0 110.973 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 29.0 t-20 -99.65 -50.77 3.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.145 . . . . 1.0 109.314 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . 0.441 ' SG ' ' CE1' ' A' ' 23' ' ' HIS . 4.1 p -97.99 -38.51 9.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 1.0 108.266 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 105.25 5.17 40.61 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.468 1.105 . . . . 1.0 111.022 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 70.3 mttt -79.32 163.14 25.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 0.769 . . . . 1.0 109.334 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -108.37 133.79 52.07 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 1.0 110.328 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 133.25 -43.27 1.29 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.519 1.137 . . . . 1.0 111.012 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.563 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 40.5 p-80 -118.66 169.62 9.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 0.766 . . . . 1.0 109.598 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 8.3 pt -110.09 169.15 3.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 1.0 109.26 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.92 -42.79 98.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 1.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.82 -18.49 62.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 1.0 109.321 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -117.86 32.65 6.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 1.0 109.242 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 43.4 t . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.506 1.129 . . . . 1.0 108.308 179.986 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.564 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 33.6 t . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 108.278 -1.008 . . . . 1.0 108.278 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.431 ' HA ' ' CE3' ' A' ' 37' ' ' TRP . 0.1 OUTLIER -91.1 14.39 14.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 1.0 108.045 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.08 -44.02 4.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 1.0 109.316 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.4 ' SG ' ' SG ' ' A' ' 36' ' ' CYS . 20.1 p -108.17 -23.7 11.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 1.0 108.264 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 88.05 18.42 55.92 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 1.0 111.028 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 3.7 ttmt -89.59 112.46 23.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 0.781 . . . . 1.0 109.303 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -74.51 98.59 3.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 1.0 110.308 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 166.7 -61.28 0.22 Allowed Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.569 1.168 . . . . 1.0 110.953 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.564 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 2.2 p-80 -97.09 160.83 14.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.565 0.803 . . . . 1.0 109.597 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 7.0 pt20 -106.38 179.99 4.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 1.0 110.333 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.16 -39.47 86.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 1.0 110.992 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 19.9 ttmt -66.71 -18.93 65.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 1.0 109.318 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -116.03 22.44 12.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.123 . . . . 1.0 109.352 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 49.2 t . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.469 1.105 . . . . 1.0 108.303 179.994 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.464 HG22 ' CG2' ' A' ' 24' ' ' ILE . 8.9 m . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.293 -0.632 . . . . 1.0 109.293 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.45 141.8 28.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 1.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.569 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 47.4 t -78.7 116.06 18.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 1.0 108.331 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -85.09 2.09 44.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 1.0 110.992 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 8.1 t30 -91.51 -54.68 3.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 1.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . 0.447 ' SG ' ' CE1' ' A' ' 23' ' ' HIS . 7.5 p -93.3 -29.76 15.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.132 . . . . 1.0 108.272 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 95.88 0.63 62.02 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.505 1.128 . . . . 1.0 110.999 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.26 120.2 24.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 0.757 . . . . 1.0 109.324 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 15.2 pm0 -72.48 140.15 48.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 1.0 110.303 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 133.5 -43.54 1.27 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.527 1.142 . . . . 1.0 111.008 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.569 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 46.9 p-80 -119.0 -175.56 2.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 0.733 . . . . 1.0 109.604 -179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.464 ' CG2' HG22 ' A' ' 13' ' ' VAL . 1.3 pt -120.37 166.9 14.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 1.0 109.32 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.34 -35.27 76.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 1.0 109.298 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 3.2 tptp -62.78 -25.27 68.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 1.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -107.4 29.46 7.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 1.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 9.0 t . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.12 . . . . 1.0 108.298 -179.978 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.4 t . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 108.313 -0.995 . . . . 1.0 108.313 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 17.8 m0 -91.2 14.41 14.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 1.0 107.958 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.442 ' NZ ' ' SG ' ' A' ' 49' ' ' CYS . 0.1 OUTLIER -105.38 -43.96 4.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 1.0 109.353 179.97 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 24.0 p -108.07 -23.9 11.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 1.0 108.355 179.933 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 96.63 -7.51 65.68 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.526 1.142 . . . . 1.0 110.99 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.1 116.93 7.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 0.765 . . . . 1.0 109.304 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . 0.464 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 3.2 pt-20 -83.1 80.77 8.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 1.0 110.296 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -170.04 -65.24 0.04 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.488 1.118 . . . . 1.0 111.019 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.546 ' CD2' ' HA ' ' A' ' 49' ' ' CYS . 40.3 p-80 -91.19 -177.83 4.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 0.782 . . . . 1.0 109.593 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 49' ' ' CYS . 5.6 pt20 -127.64 176.69 7.31 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 1.0 110.291 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.99 -47.04 78.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 1.0 111.02 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.35 -18.6 65.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 1.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -120.24 26.23 9.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.143 . . . . 1.0 109.25 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.546 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 42.2 t . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 1.0 108.263 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 26.9 m . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.302 -0.629 . . . . 1.0 109.302 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 19.3 pttm -126.95 140.36 52.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 1.0 109.31 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.5 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 43.7 t -81.77 117.03 21.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 1.0 108.312 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.93 13.11 9.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 1.0 110.967 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 32.0 t30 -104.86 -46.09 4.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.474 1.109 . . . . 1.0 109.282 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 19.2 p -105.88 -32.44 8.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 1.0 108.285 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 93.71 25.04 19.06 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.485 1.115 . . . . 1.0 111.027 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.9 ttpt -106.72 135.73 47.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 0.772 . . . . 1.0 109.297 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.72 140.52 34.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 1.0 110.29 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 120.86 4.73 10.26 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.489 1.118 . . . . 1.0 110.994 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.5 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 26.5 p-80 -173.25 161.4 4.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.566 0.804 . . . . 1.0 109.585 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 31.8 pt -104.26 168.16 2.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 1.0 109.34 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.92 -42.06 84.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 1.0 109.314 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -63.7 -19.44 64.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.146 . . . . 1.0 109.29 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -109.3 22.52 15.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 1.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 23.3 t . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 1.0 108.286 179.986 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.5 t . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 108.328 -0.99 . . . . 1.0 108.328 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -91.17 14.55 13.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 1.0 107.999 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -105.87 -44.01 4.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 1.0 109.267 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.543 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 25.1 p -108.14 -24.2 11.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.095 . . . . 1.0 108.274 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.14 6.54 66.62 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.476 1.11 . . . . 1.0 110.993 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -81.02 117.71 21.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 0.784 . . . . 1.0 109.266 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . 0.455 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 4.6 pt-20 -86.86 95.56 9.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 1.0 110.318 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 159.73 -45.96 0.43 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.45 1.094 . . . . 1.0 110.98 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.543 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 1.9 p-80 -105.61 172.28 6.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 0.768 . . . . 1.0 109.551 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' A' ' 49' ' ' CYS . 23.3 mt-30 -148.73 -174.53 4.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 1.0 110.301 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' MET . . . . . 0.426 ' HA ' ' CB ' ' A' ' 49' ' ' CYS . 0.0 OUTLIER -50.37 -40.86 50.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.466 1.104 . . . . 1.0 111.032 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -40.02 -30.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 1.0 109.302 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . 0.425 ' N ' ' O ' ' A' ' 46' ' ' MET . 0.9 OUTLIER -156.2 39.96 0.36 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 1.0 109.228 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 45' ' ' GLN . 33.7 t . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 1.0 108.338 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 3.2 m . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.341 -0.614 . . . . 1.0 109.341 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 4.5 ptmt -110.17 113.75 26.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 1.0 109.311 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.9 t -61.69 109.33 1.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 1.0 108.296 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.15 12.73 7.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.16 . . . . 1.0 110.992 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -101.91 -41.52 6.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 1.0 109.284 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 25.6 p -110.21 -40.32 4.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 1.0 108.301 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 105.91 25.86 6.32 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.467 1.104 . . . . 1.0 110.987 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.9 mtmp? -113.84 134.24 54.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 0.776 . . . . 1.0 109.317 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -85.29 131.96 34.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 1.0 110.29 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 145.86 -41.1 1.04 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.483 1.115 . . . . 1.0 111.017 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 45.2 p-80 -127.91 165.38 20.32 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 0.777 . . . . 1.0 109.603 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 3.8 pt -92.18 159.11 2.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 1.0 109.306 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.38 -39.13 86.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 1.0 109.274 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -59.74 -20.54 57.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 1.0 109.282 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 8.8 t30 -121.19 37.57 4.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 1.0 109.312 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 42.9 t . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 1.0 108.278 -179.97 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.564 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 42.4 t . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 108.303 -0.999 . . . . 1.0 108.303 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 17.0 t-105 -90.35 12.73 17.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 1.0 107.998 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 33.8 tttp -101.82 -44.37 5.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 1.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.493 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 6.0 p -108.97 -30.6 8.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 1.0 108.294 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 99.68 12.1 41.93 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.483 1.115 . . . . 1.0 111.029 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . 0.409 ' NZ ' ' HB2' ' A' ' 39' ' ' CYS . 0.0 OUTLIER -77.24 115.7 17.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 0.756 . . . . 1.0 109.312 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . 0.485 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 3.9 pt-20 -74.66 79.79 2.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.579 1.174 . . . . 1.0 110.299 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -179.16 -68.28 0.07 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.484 1.115 . . . . 1.0 111.02 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.564 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 6.7 p-80 -87.66 171.98 10.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 0.798 . . . . 1.0 109.624 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 49' ' ' CYS . 3.3 pt20 -129.03 177.05 7.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 1.0 110.309 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 8.2 tmm? -56.6 -39.46 73.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 1.0 111.007 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 31.6 tttt -66.0 -18.64 65.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 1.0 109.342 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.1 t0 -121.72 16.94 11.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 1.0 109.288 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 45' ' ' GLN . 45.7 t . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.125 . . . . 1.0 108.308 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 15.7 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.289 -0.634 . . . . 1.0 109.289 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -131.55 107.06 8.6 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 1.0 109.321 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 49.0 t -53.23 110.97 0.61 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 1.0 108.28 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -85.8 13.94 6.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 1.0 111.014 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 51.4 t-20 -103.54 -40.9 6.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.563 1.165 . . . . 1.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.6 p -111.35 -38.97 4.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 1.0 108.278 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 104.51 26.78 6.36 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.505 1.128 . . . . 1.0 111.018 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -102.34 133.73 46.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 0.761 . . . . 1.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -84.53 119.66 25.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 1.0 110.333 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 150.22 -52.28 0.52 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.506 1.129 . . . . 1.0 111.042 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.479 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 49.5 p-80 -113.35 164.68 13.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.485 0.756 . . . . 1.0 109.544 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 26.4 pt -96.46 164.44 2.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 1.0 109.298 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.85 -38.15 78.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 1.0 109.296 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 9.7 tttp -67.43 -18.7 65.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 1.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.41 ' O ' ' ND2' ' A' ' 27' ' ' ASN . 0.4 OUTLIER -111.26 20.99 16.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 1.0 109.323 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.479 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 49.7 t . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.488 1.117 . . . . 1.0 108.323 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.466 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 42.4 t . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 108.252 -1.018 . . . . 1.0 108.252 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -90.91 13.75 15.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.55 1.156 . . . . 1.0 107.977 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.1 tppm? -104.5 -45.38 4.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 1.0 109.308 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.558 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 12.3 p -108.14 -25.1 11.26 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 1.0 108.244 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 90.82 18.82 46.08 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.485 1.115 . . . . 1.0 110.996 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.72 117.48 23.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 0.748 . . . . 1.0 109.312 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . 0.432 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 6.1 pt-20 -74.97 86.1 2.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.435 1.084 . . . . 1.0 110.253 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 175.99 -65.08 0.1 OUTLIER Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.495 1.122 . . . . 1.0 111.031 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.558 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 24.6 p-80 -92.54 166.89 12.29 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.501 0.765 . . . . 1.0 109.585 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 5.9 pt20 -118.16 177.98 4.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 1.0 110.306 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 22.8 ptm -59.11 -36.52 75.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 1.0 111.021 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.61 -22.93 66.72 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.458 1.099 . . . . 1.0 109.326 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 13.4 t70 -114.57 15.7 17.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 1.0 109.27 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 48.8 t . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 1.0 108.342 179.975 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 4.6 m . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.305 -0.628 . . . . 1.0 109.305 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 1.8 pttt -112.49 126.1 54.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.577 1.173 . . . . 1.0 109.285 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 41.0 t -70.56 116.67 11.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 1.0 108.289 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -87.31 17.18 4.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 1.0 110.996 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 1.6 t30 -109.69 -46.61 3.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 1.0 109.329 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 18.9 p -108.01 -27.04 10.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 1.0 108.313 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 95.99 -2.12 63.66 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.534 1.146 . . . . 1.0 111.019 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.9 133.94 47.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 1.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -86.33 108.71 18.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.123 . . . . 1.0 110.3 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 166.11 -61.31 0.23 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.483 1.114 . . . . 1.0 111.017 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 56.3 p-80 -104.09 -172.51 2.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 0.771 . . . . 1.0 109.579 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 33.5 pt -119.27 164.58 15.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.119 . . . . 1.0 109.264 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.92 -34.13 75.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 1.0 109.28 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 19.5 ttpt -67.1 -18.7 65.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 1.0 109.282 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -112.58 17.43 19.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 1.0 109.331 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.8 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 1.0 108.295 -179.98 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.7 t . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 108.309 -0.997 . . . . 1.0 108.309 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.1 t90 -91.18 14.5 14.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 1.0 108.018 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 13.8 tttm -105.43 -43.82 4.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 1.0 109.301 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.519 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 24.7 p -107.98 -25.45 11.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 1.0 108.312 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.6 4.02 62.38 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.464 1.102 . . . . 1.0 111.016 -179.943 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . 0.459 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 0.1 OUTLIER -67.41 131.03 44.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 0.748 . . . . 1.0 109.305 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . 0.433 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 0.0 OUTLIER -95.81 52.67 1.35 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 110.32 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -154.58 -75.05 0.02 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.477 1.111 . . . . 1.0 111.008 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.519 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 20.2 p-80 -72.31 166.45 22.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 0.778 . . . . 1.0 109.62 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.444 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.9 OUTLIER -122.76 -171.94 2.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 1.0 110.353 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.9 mpp? -61.01 -38.52 86.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.444 1.09 . . . . 1.0 110.975 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 2.0 tppp? -65.26 -18.66 65.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 1.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -124.09 17.21 9.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.151 . . . . 1.0 109.273 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.444 ' N ' ' O ' ' A' ' 45' ' ' GLN . 49.0 t . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 1.0 108.325 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 17.4 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.31 -0.626 . . . . 1.0 109.31 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -117.65 129.18 55.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 1.0 109.299 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.2 t -79.03 110.27 14.11 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 1.0 108.341 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.22 11.79 9.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 1.0 111.022 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 54.6 t-20 -100.77 -41.44 6.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 1.0 109.289 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.4 p -109.63 -40.83 4.73 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 1.0 108.286 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 104.56 27.97 5.88 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.479 1.112 . . . . 1.0 111.02 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.7 mtpt -117.74 136.91 53.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 0.759 . . . . 1.0 109.279 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -81.74 143.45 31.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 1.0 110.337 179.936 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 128.74 -6.06 6.55 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.47 1.106 . . . . 1.0 110.998 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 52.0 p-80 -166.93 175.4 7.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 0.781 . . . . 1.0 109.573 179.937 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.412 ' CG1' ' HB2' ' A' ' 27' ' ' ASN . 26.9 pt -110.1 163.55 6.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 1.0 109.307 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.46 -43.01 83.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 1.0 109.326 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 22.5 tttp -63.9 -18.56 64.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 1.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.412 ' HB2' ' CG1' ' A' ' 24' ' ' ILE . 0.9 OUTLIER -115.18 30.12 7.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 1.0 109.251 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 44.0 t . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 1.0 108.299 -179.972 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.442 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 23.4 t . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 108.318 -0.993 . . . . 1.0 108.318 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -90.9 14.11 14.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 1.0 108.015 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.449 ' O ' ' NZ ' ' A' ' 38' ' ' LYS . 1.2 tmtm? -103.5 -44.07 5.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 1.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.449 ' SG ' ' NE2' ' A' ' 44' ' ' HIS . 7.4 p -108.11 -26.35 10.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 1.0 108.286 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 100.44 -0.56 55.71 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.52 1.138 . . . . 1.0 110.981 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.35 106.22 2.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 0.792 . . . . 1.0 109.269 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . 0.413 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 1.1 pt-20 -74.06 70.87 1.58 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 1.0 110.288 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -169.51 -69.61 0.04 OUTLIER Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.485 1.116 . . . . 1.0 110.987 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.449 ' NE2' ' SG ' ' A' ' 39' ' ' CYS . 2.6 p-80 -81.11 168.14 18.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 0.749 . . . . 1.0 109.575 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.446 ' O ' ' N ' ' A' ' 49' ' ' CYS . 28.4 mt-30 -117.0 171.88 7.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 1.0 110.301 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' MET . . . . . 0.465 ' CG ' ' N ' ' A' ' 47' ' ' LYS . 5.0 ptt? -56.35 -46.49 79.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 1.0 110.995 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . 0.465 ' N ' ' CG ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -66.29 -19.11 65.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 1.0 109.305 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -117.45 23.2 11.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 1.0 109.302 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 45' ' ' GLN . 42.8 t . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 1.0 108.346 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 9.2 m . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.279 -0.637 . . . . 1.0 109.279 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 1.8 pttm -138.42 139.16 38.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 1.0 109.346 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 23' ' ' HIS . 47.3 t -88.05 115.62 25.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 1.0 108.35 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 34.8 t80 -85.25 12.86 7.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 1.0 111.035 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 3.9 t30 -104.86 -50.49 3.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 1.0 109.341 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 8.0 p -101.09 -31.41 11.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 1.0 108.306 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.58 0.57 57.88 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.47 1.106 . . . . 1.0 111.044 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.4 144.4 30.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.559 0.8 . . . . 1.0 109.309 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -88.26 151.09 22.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 1.0 110.27 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 120.33 -28.26 6.35 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.535 1.147 . . . . 1.0 110.998 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.446 ' O ' ' N ' ' A' ' 15' ' ' CYS . 45.2 p-80 -139.52 171.22 14.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.58 0.812 . . . . 1.0 109.6 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 12.9 pt -108.62 165.76 4.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.151 . . . . 1.0 109.334 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.03 -40.35 89.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 1.0 109.302 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.4 ttpt -65.56 -18.97 65.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 1.0 109.325 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -112.7 26.25 10.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.145 . . . . 1.0 109.277 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 45.5 t . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 1.0 108.33 179.976 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.551 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 43.6 t . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 108.314 -0.995 . . . . 1.0 108.314 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -90.82 13.78 15.42 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 107.98 -1.118 . . . . 1.0 107.98 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -105.14 -46.3 4.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 1.0 109.256 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.447 ' SG ' ' NE2' ' A' ' 44' ' ' HIS . 6.7 p -108.36 -21.91 12.55 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.468 1.105 . . . . 1.0 108.312 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 90.78 5.69 68.33 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.533 1.145 . . . . 1.0 110.998 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 12.3 tttm -66.57 112.73 4.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 0.765 . . . . 1.0 109.318 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 5.0 pt-20 -71.52 60.73 0.33 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 1.0 110.324 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -155.93 -76.47 0.02 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.472 1.107 . . . . 1.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.551 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 10.3 p-80 -81.45 170.69 15.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 0.772 . . . . 1.0 109.613 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.44 ' O ' ' N ' ' A' ' 49' ' ' CYS . 11.4 mt-30 -118.48 172.46 7.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 1.0 110.315 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 25.2 ttt -59.66 -40.34 87.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 1.0 110.989 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 4.2 ttpp -66.57 -19.07 65.69 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.453 1.096 . . . . 1.0 109.332 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 33.1 t70 -118.81 15.37 13.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 1.0 109.252 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.44 ' N ' ' O ' ' A' ' 45' ' ' GLN . 53.6 t . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 1.0 108.294 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 9.1 m . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.31 -0.626 . . . . 1.0 109.31 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . 0.542 ' HD3' ' CE2' ' A' ' 16' ' ' PHE . 0.0 OUTLIER -136.23 132.52 35.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 1.0 109.291 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.449 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 42.6 t -83.52 111.89 19.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 1.0 108.307 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . 0.542 ' CE2' ' HD3' ' A' ' 14' ' ' LYS . 88.5 m-85 -86.52 10.97 13.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 1.0 110.97 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 32.4 t30 -101.01 -46.3 5.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 1.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.6 p -105.64 -33.99 7.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.511 1.132 . . . . 1.0 108.315 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 105.21 -5.94 42.23 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.439 1.087 . . . . 1.0 110.965 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.04 134.19 37.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 0.74 . . . . 1.0 109.307 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -85.3 146.29 27.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.549 1.156 . . . . 1.0 110.351 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 121.2 4.1 10.26 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.477 1.111 . . . . 1.0 111.003 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.449 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 48.0 p-80 -171.0 167.16 7.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 0.771 . . . . 1.0 109.624 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 5.2 pt -104.62 166.16 3.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 1.0 109.314 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.57 -43.24 84.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 1.0 109.317 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.93 -19.85 54.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 1.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 5.0 t30 -117.88 30.89 7.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 1.0 109.29 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.415 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 45.3 t . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 1.0 108.282 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.564 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 29.8 t . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 108.266 -1.013 . . . . 1.0 108.266 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -91.16 14.28 14.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 1.0 108.046 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 2.3 tttt -105.07 -44.03 4.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.123 . . . . 1.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 25.3 p -107.98 -25.03 11.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 1.0 108.268 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.95 17.95 45.69 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.484 1.115 . . . . 1.0 111.011 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.44 110.76 21.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 0.779 . . . . 1.0 109.309 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -72.76 107.46 5.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 1.0 110.323 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 153.61 -53.66 0.45 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.483 1.115 . . . . 1.0 111.006 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.564 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 2.6 p-80 -106.32 169.68 8.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 0.757 . . . . 1.0 109.63 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.407 ' O ' ' N ' ' A' ' 49' ' ' CYS . 1.5 mt-30 -119.12 169.67 9.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 1.0 110.307 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.7 ttm -55.69 -52.46 63.8 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.132 . . . . 1.0 111.021 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 4.9 ttmt -57.77 -19.39 27.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 1.0 109.342 179.928 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 45' ' ' GLN . 30.4 t0 -129.67 41.16 3.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 1.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.564 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 43.7 t . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 1.0 108.259 -179.956 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 4.4 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.3 -0.63 . . . . 1.0 109.3 . . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 1.1 ptmt -132.18 125.27 30.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.117 . . . . 1.0 109.339 -179.987 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.479 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 38.4 t -64.55 116.23 5.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 1.0 108.292 -179.961 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 54.4 t80 -86.61 15.41 5.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 1.0 110.983 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 37.7 t-20 -107.07 -47.37 3.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 1.0 109.298 179.972 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 22.6 p -106.05 -29.97 9.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 1.0 108.301 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 92.99 25.05 21.1 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.467 1.105 . . . . 1.0 111.006 -179.949 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 9.9 mtmm -97.0 128.65 44.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 0.777 . . . . 1.0 109.311 179.965 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -79.31 118.56 21.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 1.0 110.248 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 149.8 -52.44 0.52 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.514 1.134 . . . . 1.0 110.991 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.479 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 41.4 p-80 -110.84 161.83 15.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 0.751 . . . . 1.0 109.591 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 23.4 pt -94.2 158.61 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 1.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.55 -40.57 87.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 1.0 109.331 179.965 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.415 ' O ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -64.14 -18.54 64.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 1.0 109.298 -179.99 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 8.3 t30 -116.57 29.77 7.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 1.0 109.288 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.459 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 48.9 t . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 1.0 108.302 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.4 ' SG ' ' SG ' ' A' ' 39' ' ' CYS . 24.7 t . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 108.316 -0.994 . . . . 1.0 108.316 . . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -91.05 14.27 14.48 Favored 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 107.972 -1.122 . . . . 1.0 107.972 -179.941 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.3 tptt -103.87 -44.01 5.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 1.0 109.34 179.956 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.466 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 9.4 p -108.05 -25.96 10.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.113 . . . . 1.0 108.297 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 93.3 15.92 48.99 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.513 1.133 . . . . 1.0 110.971 -179.993 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.75 124.75 43.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.447 0.733 . . . . 1.0 109.273 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -83.14 130.44 35.11 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 1.0 110.254 -179.971 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 139.13 -46.57 0.96 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.451 1.094 . . . . 1.0 111.05 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.491 ' CD2' ' HA ' ' A' ' 49' ' ' CYS . 39.9 p-80 -108.64 -179.45 3.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 1.0 109.605 179.954 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 5.1 pt20 -129.16 177.19 7.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 1.0 110.325 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.3 ttp -54.74 -50.04 69.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 1.0 110.996 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 14.1 ttmt -61.4 -18.81 60.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 1.0 109.303 179.955 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -122.23 35.37 4.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 1.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.491 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 47.5 t . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 1.0 108.283 -179.981 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 12.7 m . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.328 -0.619 . . . . 1.0 109.328 . . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -130.99 123.6 29.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 1.0 109.303 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.443 ' N ' ' O ' ' A' ' 23' ' ' HIS . 41.2 t -69.57 112.63 6.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 1.0 108.281 -179.975 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 14.7 t80 -86.35 14.85 5.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 1.0 111.015 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 35.2 t30 -104.97 -44.42 4.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 1.0 109.294 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.9 p -109.22 -34.09 6.67 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.532 1.145 . . . . 1.0 108.356 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.75 26.41 9.11 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.497 1.123 . . . . 1.0 111.01 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.96 132.99 50.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 0.771 . . . . 1.0 109.273 -179.968 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -80.01 127.72 32.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 1.0 110.297 -179.981 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 144.8 -41.47 1.08 Allowed Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.47 1.106 . . . . 1.0 111.046 -179.951 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.523 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 47.6 p-80 -129.33 169.79 14.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 0.746 . . . . 1.0 109.602 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 19.1 pt -99.0 164.19 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 1.0 109.324 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.68 -40.26 87.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 1.0 109.297 -179.976 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.5 -18.54 65.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.096 . . . . 1.0 109.266 180.0 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 13.3 t-20 -109.35 19.94 18.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 1.0 109.284 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.523 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 49.0 t . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 1.0 108.304 -179.981 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 32.7 t . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 108.265 -1.013 . . . . 1.0 108.265 . . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 10.0 t90 -91.08 14.19 14.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 1.0 108.019 179.972 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.53 -44.05 5.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 1.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 25.6 p -108.07 -24.42 11.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 1.0 108.306 179.997 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 98.27 -7.97 62.36 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.541 1.151 . . . . 1.0 110.995 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -74.27 107.94 6.75 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 0.742 . . . . 1.0 109.286 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -77.35 113.75 15.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 1.0 110.303 179.973 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 150.67 -27.47 1.05 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.516 1.135 . . . . 1.0 110.963 179.966 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . . . . . . . . . 7.1 p-80 -134.04 -173.54 3.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 0.737 . . . . 1.0 109.587 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -157.06 -172.29 3.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.1 . . . . 1.0 110.309 179.962 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 46' ' ' MET . . . . . 0.424 ' HA ' ' CB ' ' A' ' 49' ' ' CYS . 0.0 OUTLIER -42.77 -39.3 2.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.132 . . . . 1.0 110.983 -179.988 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -39.67 -48.41 2.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 1.0 109.335 179.987 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 50.0 m-20 -134.25 45.34 2.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 1.0 109.29 179.966 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.424 ' CB ' ' HA ' ' A' ' 46' ' ' MET . 48.3 t . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 1.0 108.257 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 12.5 m . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.276 -0.639 . . . . 1.0 109.276 . . . . . . . . . 0 0 . 1 . 023 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.9 131.47 56.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 1.0 109.311 179.936 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.42 ' SG ' ' NE2' ' A' ' 23' ' ' HIS . 51.3 t -84.16 113.96 21.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 1.0 108.279 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.45 6.75 28.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 1.0 110.958 -179.999 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -94.59 -42.74 8.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 1.0 109.287 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 14.9 p -107.83 -40.08 5.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 1.0 108.286 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 103.38 25.07 7.55 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.469 1.106 . . . . 1.0 111.041 -179.948 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -116.15 142.67 46.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 1.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.4 pm0 -87.21 146.83 25.83 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.531 1.144 . . . . 1.0 110.269 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 125.0 -0.21 8.3 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.434 1.084 . . . . 1.0 111.004 -180.0 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.42 ' NE2' ' SG ' ' A' ' 15' ' ' CYS . 33.6 p-80 -168.07 -175.57 2.69 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 0.788 . . . . 1.0 109.605 -179.942 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 3.5 pt -120.33 164.25 16.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 1.0 109.257 -179.981 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -56.8 -38.47 72.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.448 1.092 . . . . 1.0 109.29 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.56 -28.38 68.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.12 . . . . 1.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 12.2 t-20 -95.55 15.66 19.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 1.0 109.306 -179.975 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.8 t . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 1.0 108.313 -179.987 . . . . . . . . 0 0 . 1 . 023 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 30.4 t . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 108.287 -1.005 . . . . 1.0 108.287 . . . . . . . . . 0 0 . 1 . 023 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -91.08 14.36 14.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 1.0 107.966 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.49 -44.28 4.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 1.0 109.307 179.986 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.531 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 10.8 p -108.13 -23.75 11.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 1.0 108.314 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 89.74 11.46 63.75 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.541 1.151 . . . . 1.0 111.017 -179.98 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . 0.401 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 0.0 OUTLIER -81.19 116.99 21.35 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.503 0.766 . . . . 1.0 109.312 -179.973 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.6 pt-20 -80.51 80.48 6.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 1.0 110.317 179.999 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -175.2 -67.77 0.05 OUTLIER Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.554 1.159 . . . . 1.0 110.984 -179.969 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.531 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 34.7 p-80 -86.14 160.85 19.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 0.734 . . . . 1.0 109.603 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 25.8 mt-30 -112.38 -174.25 2.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 1.0 110.259 -179.976 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.04 -37.34 82.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 1.0 110.998 179.96 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 1.4 tmtm? -65.59 -19.74 66.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 1.0 109.307 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -120.71 14.87 11.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 1.0 109.298 179.965 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 42.1 t . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 1.0 108.297 179.975 . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 27.7 m . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.293 -0.632 . . . . 1.0 109.293 . . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.7 132.72 54.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 1.0 109.331 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.8 t -76.43 116.02 16.72 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.489 1.118 . . . . 1.0 108.294 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 7.4 t80 -85.73 13.82 6.67 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 1.0 110.986 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . 0.437 ' OD1' ' CA ' ' A' ' 40' ' ' GLY . 53.8 t30 -106.64 -48.7 3.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 1.0 109.28 -179.969 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 17.4 p -102.58 -32.14 10.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 1.0 108.296 -179.984 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 100.31 -4.2 56.92 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.506 1.129 . . . . 1.0 111.002 -179.988 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 66.0 mmtt -78.64 142.04 37.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 0.783 . . . . 1.0 109.362 179.975 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -93.81 138.34 32.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 1.0 110.257 -179.968 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 133.16 -12.51 5.0 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.484 1.115 . . . . 1.0 111.007 179.977 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 52.1 p-80 -151.86 164.77 36.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.417 0.716 . . . . 1.0 109.585 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 20.5 pt -97.08 161.52 2.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 1.0 109.315 -179.968 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.43 -38.18 86.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.14 . . . . 1.0 109.335 -179.97 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -66.87 -18.67 65.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 1.0 109.233 179.993 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 15.0 t-20 -111.07 19.23 18.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 1.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 45.5 t . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 1.0 108.261 -179.992 . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.568 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 44.9 t . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 108.312 -0.995 . . . . 1.0 108.312 . . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 4.4 t90 -90.81 13.74 15.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 1.0 107.989 -179.985 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.5 tptm -105.59 -45.31 4.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 1.0 109.263 -179.969 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.45 ' SG ' ' NE2' ' A' ' 44' ' ' HIS . 16.6 p -108.25 -26.29 10.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 1.0 108.289 -179.978 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . 0.437 ' CA ' ' OD1' ' A' ' 17' ' ' ASN . . . 93.39 20.24 33.0 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.517 1.136 . . . . 1.0 110.982 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -81.54 109.18 15.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 0.769 . . . . 1.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . 0.483 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 2.7 pt-20 -71.06 68.16 0.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 1.0 110.312 179.983 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -171.72 -71.28 0.04 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.468 1.105 . . . . 1.0 111.015 179.97 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.568 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 1.7 p-80 -81.85 165.81 20.5 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 0.755 . . . . 1.0 109.634 179.98 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.446 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.0 OUTLIER -117.44 171.08 8.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 1.0 110.301 -179.992 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.3 mtp -55.83 -52.27 64.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 1.0 110.969 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -59.12 -18.52 36.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 1.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -129.45 39.28 3.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 1.0 109.307 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.566 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 40.9 t . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 1.0 108.307 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.467 HG23 ' CG2' ' A' ' 24' ' ' ILE . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.28 -0.637 . . . . 1.0 109.28 . . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -116.75 117.7 30.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 1.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 44.8 t -61.46 114.9 3.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 1.0 108.309 -179.995 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . 0.552 ' CD1' ' HE2' ' A' ' 47' ' ' LYS . 13.1 m-85 -84.71 11.56 8.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.559 1.162 . . . . 1.0 110.985 -179.959 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 51.9 t30 -101.03 -47.04 4.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 1.0 109.325 179.966 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 13.5 p -104.28 -37.33 7.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 1.0 108.334 179.984 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 100.49 23.99 9.8 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.468 1.105 . . . . 1.0 111.023 -179.993 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.44 138.91 40.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 0.763 . . . . 1.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 pt-20 -88.5 127.58 35.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 1.0 110.294 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 140.81 -25.06 2.58 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.528 1.143 . . . . 1.0 111.026 -179.965 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 44.2 p-80 -142.58 167.14 22.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 0.777 . . . . 1.0 109.614 179.973 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.467 ' CG2' HG23 ' A' ' 13' ' ' VAL . 15.0 pt -105.55 167.69 2.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 1.0 109.326 -179.988 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.07 -38.4 82.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 1.0 109.249 -179.933 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.07 -19.56 64.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.499 1.124 . . . . 1.0 109.278 -179.984 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 2.0 t-20 -112.84 26.89 10.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 1.0 109.279 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 10.3 t . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 1.0 108.316 179.99 . . . . . . . . 0 0 . 1 . 025 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 35.0 t . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 108.268 -1.012 . . . . 1.0 108.268 . . . . . . . . . 0 0 . 1 . 025 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.0 t90 -91.12 14.29 14.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 1.0 108.009 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.417 ' HE2' ' CG ' ' A' ' 46' ' ' MET . 1.8 tppt? -105.55 -44.84 4.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 1.0 109.293 -179.982 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.419 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 14.9 p -108.25 -22.65 12.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 1.0 108.296 -179.968 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.8 -5.63 79.48 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.474 1.109 . . . . 1.0 111.014 -179.992 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.19 135.96 36.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 0.751 . . . . 1.0 109.291 -179.964 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 12.1 pt-20 -97.01 135.68 38.67 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.518 1.136 . . . . 1.0 110.306 179.991 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 137.9 -41.91 1.33 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.516 1.135 . . . . 1.0 111.003 -179.991 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.419 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 4.9 p-80 -111.88 178.13 4.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.763 . . . . 1.0 109.603 179.991 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.443 ' O ' ' N ' ' A' ' 49' ' ' CYS . 34.4 mt-30 -125.25 175.42 7.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 1.0 110.323 179.963 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 46' ' ' MET . . . . . 0.417 ' CG ' ' HE2' ' A' ' 38' ' ' LYS . 0.9 OUTLIER -59.58 -40.83 88.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 1.0 110.998 179.98 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . 0.552 ' HE2' ' CD1' ' A' ' 16' ' ' PHE . 5.6 ttmm -66.78 -18.66 65.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 1.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -118.73 15.11 13.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 1.0 109.3 179.966 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.443 ' N ' ' O ' ' A' ' 45' ' ' GLN . 45.3 t . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 1.0 108.31 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.539 ' CG2' ' CG2' ' A' ' 24' ' ' ILE . 35.8 m . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.303 -0.629 . . . . 1.0 109.303 . . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 2.0 pttm -93.11 128.69 39.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.46 1.1 . . . . 1.0 109.285 -179.987 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 42.8 t -82.09 114.62 20.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 1.0 108.311 179.996 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 69.1 m-85 -82.71 8.83 11.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.107 . . . . 1.0 110.986 179.998 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . 0.442 ' HB2' ' CB ' ' A' ' 25' ' ' ALA . 10.3 t30 -95.93 -55.41 2.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 1.0 109.3 180.0 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 10.6 p -97.86 -32.73 11.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 1.0 108.292 -179.99 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.21 2.59 51.27 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.514 1.134 . . . . 1.0 110.971 179.929 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.5 mttp -92.85 153.73 18.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 0.768 . . . . 1.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.9 pt-20 -99.52 147.52 25.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 1.0 110.328 179.992 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 118.96 8.91 9.27 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.484 1.115 . . . . 1.0 110.999 -179.994 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 43.3 p-80 -175.45 170.65 2.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 0.794 . . . . 1.0 109.619 -179.952 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.539 ' CG2' ' CG2' ' A' ' 13' ' ' VAL . 28.1 pt -111.67 165.42 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 1.0 109.307 -179.978 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.442 ' CB ' ' HB2' ' A' ' 17' ' ' ASN . . . -58.05 -39.57 78.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 1.0 109.303 180.0 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.29 -19.41 65.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 1.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -115.29 27.62 9.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 1.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.1 t . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 1.0 108.289 -179.971 . . . . . . . . 0 0 . 1 . 026 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.405 ' N ' ' O ' ' A' ' 44' ' ' HIS . 26.6 t . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 108.278 -1.008 . . . . 1.0 108.278 . . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -90.95 14.09 14.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 1.0 108.014 179.988 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.77 -44.03 5.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 1.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 9.0 p -108.1 -26.63 10.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 1.0 108.281 -179.991 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 95.96 15.42 42.33 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.502 1.126 . . . . 1.0 111.021 -179.936 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.8 mmtm -73.58 124.26 25.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 0.787 . . . . 1.0 109.308 -179.957 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -83.61 55.05 3.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 1.0 110.249 -179.953 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -156.71 -75.99 0.02 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.5 1.125 . . . . 1.0 110.992 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.405 ' O ' ' N ' ' A' ' 36' ' ' CYS . 16.7 p-80 -78.66 166.55 22.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 0.767 . . . . 1.0 109.585 -179.959 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.443 ' O ' ' N ' ' A' ' 49' ' ' CYS . 5.7 pt20 -118.2 177.37 4.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 1.0 110.341 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 2.9 mtp -56.87 -42.87 80.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 1.0 111.012 179.991 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 10.8 ttpt -67.23 -19.64 65.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 1.0 109.339 179.981 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.05 15.83 17.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 1.0 109.271 -179.953 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.443 ' N ' ' O ' ' A' ' 45' ' ' GLN . 48.0 t . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 1.0 108.275 -179.98 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 17.2 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.327 -0.62 . . . . 1.0 109.327 . . . . . . . . . 0 0 . 1 . 027 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 6.1 pttp -128.71 136.02 50.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.127 . . . . 1.0 109.308 -179.993 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.405 ' SG ' ' NE2' ' A' ' 23' ' ' HIS . 54.0 t -85.46 113.12 21.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 1.0 108.31 179.994 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.44 9.58 17.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.133 . . . . 1.0 111.014 -179.997 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 1.4 t30 -98.77 -41.87 7.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.097 . . . . 1.0 109.305 179.991 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 21.2 p -108.93 -39.55 5.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.133 . . . . 1.0 108.285 -179.987 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.95 26.8 6.9 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.523 1.139 . . . . 1.0 111.032 -179.953 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -114.06 139.28 49.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 0.767 . . . . 1.0 109.283 -179.992 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.7 pt-20 -83.79 144.36 29.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 1.0 110.311 -179.983 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 121.72 3.99 9.85 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.526 1.141 . . . . 1.0 110.998 179.952 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.405 ' NE2' ' SG ' ' A' ' 15' ' ' CYS . 30.9 p-80 -174.48 174.02 2.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 0.746 . . . . 1.0 109.573 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 29.8 pt -113.39 168.92 5.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 1.0 109.275 179.994 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.63 -33.95 74.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 1.0 109.33 179.958 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 7.9 tptm -68.12 -19.31 64.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.581 1.176 . . . . 1.0 109.314 179.986 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -107.6 15.8 24.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 1.0 109.322 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 10.2 t . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 1.0 108.283 -179.996 . . . . . . . . 0 0 . 1 . 027 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.542 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 25.1 t . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 108.326 -0.99 . . . . 1.0 108.326 . . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -91.09 14.28 14.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 1.0 108.022 -179.991 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.443 ' NZ ' ' SG ' ' A' ' 49' ' ' CYS . 16.8 ttpt -104.28 -44.02 5.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.12 . . . . 1.0 109.328 179.978 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.518 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 13.0 p -108.06 -24.78 11.43 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 1.0 108.306 179.947 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 98.84 -9.95 62.13 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.528 1.143 . . . . 1.0 110.993 -179.989 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -61.3 107.11 0.71 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 0.752 . . . . 1.0 109.266 -179.975 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -79.58 86.77 5.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 1.0 110.276 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 178.57 -57.21 0.09 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.565 1.166 . . . . 1.0 110.994 -179.99 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.542 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 4.3 p-80 -90.25 158.78 17.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 0.747 . . . . 1.0 109.65 179.977 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.417 ' O ' ' N ' ' A' ' 49' ' ' CYS . 4.2 mt-30 -103.3 170.9 7.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 1.0 110.266 -179.967 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 46' ' ' MET . . . . . 0.446 ' SD ' ' N ' ' A' ' 47' ' ' LYS . 0.0 OUTLIER -58.11 -40.99 82.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 1.0 110.978 -179.978 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . 0.446 ' N ' ' SD ' ' A' ' 46' ' ' MET . 4.3 tmtm? -67.1 -19.98 65.72 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 1.0 109.294 -179.984 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.55 15.24 16.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 1.0 109.287 -179.98 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.443 ' SG ' ' NZ ' ' A' ' 38' ' ' LYS . 37.0 t . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.441 1.088 . . . . 1.0 108.309 -179.996 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.454 ' CG2' HG22 ' A' ' 24' ' ' ILE . 24.6 m . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.278 -0.638 . . . . 1.0 109.278 . . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.73 130.3 43.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.546 1.154 . . . . 1.0 109.266 -179.947 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 23' ' ' HIS . 45.4 t -69.04 111.26 4.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.1 . . . . 1.0 108.287 179.981 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -86.44 7.74 24.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 1.0 110.973 -179.996 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 51.8 t30 -95.87 -44.87 7.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.433 1.083 . . . . 1.0 109.328 179.955 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 23.5 p -106.28 -37.7 6.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 1.0 108.262 -179.982 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 111.42 -5.67 28.26 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.477 1.111 . . . . 1.0 111.017 -179.963 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -72.48 131.31 42.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 0.766 . . . . 1.0 109.299 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 17.2 pt-20 -87.0 131.58 34.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 1.0 110.308 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 138.53 -46.09 1.0 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.521 1.138 . . . . 1.0 110.992 -179.983 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.458 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 45.8 p-80 -117.02 164.26 14.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.445 0.732 . . . . 1.0 109.586 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.454 HG22 ' CG2' ' A' ' 13' ' ' VAL . 30.5 pt -98.15 165.04 2.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 1.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.35 -40.76 83.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 1.0 109.308 179.99 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.403 ' NZ ' ' OD1' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -64.89 -19.06 65.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.473 1.108 . . . . 1.0 109.277 -179.994 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.403 ' OD1' ' NZ ' ' A' ' 26' ' ' LYS . 24.6 m-20 -109.72 15.86 22.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 1.0 109.279 -179.99 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.458 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 27.7 t . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.154 . . . . 1.0 108.342 179.948 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.534 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 29.2 t . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 108.289 -1.004 . . . . 1.0 108.289 . . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 10.8 m95 -90.92 14.1 14.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 1.0 107.977 -179.997 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.32 -44.02 5.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 1.0 109.29 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.445 ' SG ' ' NE2' ' A' ' 44' ' ' HIS . 6.0 p -108.21 -26.13 10.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 1.0 108.276 -179.997 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 93.35 10.15 59.69 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.497 1.123 . . . . 1.0 111.028 -179.999 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 4.9 tmtp? -83.85 136.94 33.92 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 0.76 . . . . 1.0 109.279 -179.986 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . 0.441 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 7.2 pt-20 -90.21 111.26 22.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 1.143 . . . . 1.0 110.283 -179.987 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 155.07 -55.52 0.41 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.535 1.147 . . . . 1.0 110.967 179.993 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.561 ' CD2' ' HA ' ' A' ' 49' ' ' CYS . 17.4 p-80 -105.74 169.7 8.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 0.758 . . . . 1.0 109.606 -179.985 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 7.7 pt20 -118.74 177.23 4.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 1.0 110.333 179.987 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -54.21 -51.99 62.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 1.0 111.012 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 25.9 tptt -59.43 -19.86 50.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 1.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -122.63 38.49 4.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 1.0 109.323 179.992 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.561 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 53.8 t . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.459 1.1 . . . . 1.0 108.301 -179.989 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.459 ' CG2' HG21 ' A' ' 24' ' ' ILE . 6.2 m . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.237 -0.653 . . . . 1.0 109.237 . . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.91 128.08 45.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 1.0 109.317 179.959 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 48.7 t -80.37 112.99 18.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 1.0 108.352 179.98 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -86.15 11.61 11.52 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.456 1.097 . . . . 1.0 111.009 179.997 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 50.5 t-20 -101.12 -40.7 7.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 1.0 109.31 179.994 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 21.0 p -110.62 -39.9 4.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 1.0 108.313 -179.984 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 103.76 25.78 7.08 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.533 1.146 . . . . 1.0 110.981 179.982 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.1 mtmm -106.94 135.44 48.5 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 0.777 . . . . 1.0 109.284 179.975 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -85.4 120.74 27.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 1.0 110.317 179.988 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 155.23 -55.62 0.41 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.479 1.112 . . . . 1.0 111.019 -179.983 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.512 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 47.3 p-80 -112.53 164.48 13.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 0.756 . . . . 1.0 109.645 179.967 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.459 HG21 ' CG2' ' A' ' 13' ' ' VAL . 18.8 pt -94.07 158.67 2.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 1.0 109.31 -179.987 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.51 -37.87 76.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 1.0 109.277 -179.973 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.8 ttpt -63.5 -18.89 64.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 1.0 109.272 -179.959 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -120.4 31.06 6.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 1.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.512 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 52.9 t . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.538 1.149 . . . . 1.0 108.339 179.972 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.1 t . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 108.255 -1.017 . . . . 1.0 108.255 . . . . . . . . . 0 0 . 1 . 029 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.5 OUTLIER -91.1 14.43 14.13 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 1.0 108.021 179.942 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.2 tttp -104.78 -44.04 4.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 1.0 109.322 179.982 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.413 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 16.7 p -108.12 -24.11 11.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 1.0 108.297 179.994 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.57 -4.92 69.87 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.493 1.121 . . . . 1.0 111.0 179.983 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -86.01 139.81 30.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.554 0.796 . . . . 1.0 109.346 179.963 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 12.8 pt-20 -97.91 160.94 13.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 1.0 110.28 -179.975 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 100.44 -6.56 57.7 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.52 1.137 . . . . 1.0 110.986 179.967 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.43 ' CD2' ' N ' ' A' ' 45' ' ' GLN . 6.8 p-80 -151.64 -173.11 4.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 0.761 . . . . 1.0 109.603 179.993 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.45 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.2 OUTLIER -168.13 -170.77 1.37 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 1.0 110.285 -179.963 . . . . . . . . 3 3 . 1 . 029 nuclear orig core ' A' A ' 46' ' ' MET . . . . . 0.411 ' HA ' ' CB ' ' A' ' 49' ' ' CYS . 2.5 ptt? -46.35 -42.84 15.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 1.0 111.018 179.952 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 46' ' ' MET . 1.9 tmtm? -40.27 -40.89 1.23 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 1.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -142.63 42.3 1.6 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 1.0 109.313 -179.967 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.45 ' N ' ' O ' ' A' ' 45' ' ' GLN . 45.4 t . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 1.0 108.305 179.99 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 35.0 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.314 -0.625 . . . . 1.0 109.314 . . . . . . . . . 0 0 . 1 . 030 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -138.25 142.22 39.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 1.0 109.298 179.968 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.444 ' N ' ' O ' ' A' ' 23' ' ' HIS . 50.4 t -84.01 112.45 20.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 1.0 108.319 179.978 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.88 14.14 6.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 1.0 110.997 179.987 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 59.3 t30 -104.47 -42.35 5.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 1.0 109.273 -179.961 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 23.5 p -109.88 -37.65 5.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 1.0 108.289 -179.977 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 101.42 26.96 7.46 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.536 1.147 . . . . 1.0 111.014 -179.982 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.87 128.32 53.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 0.765 . . . . 1.0 109.322 179.95 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -76.4 137.12 39.55 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.508 1.13 . . . . 1.0 110.305 179.985 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 131.14 -41.79 1.47 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.482 1.114 . . . . 1.0 110.998 179.947 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.444 ' O ' ' N ' ' A' ' 15' ' ' CYS . 33.9 p-80 -125.43 167.03 15.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 0.784 . . . . 1.0 109.624 179.963 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 33.1 pt -105.15 168.7 2.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 1.0 109.245 -179.965 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.37 -39.24 86.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 1.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.1 ttpp -66.64 -18.6 65.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 1.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.7 t30 -110.97 18.6 19.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 1.0 109.286 -179.938 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 36.4 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 1.0 108.313 -179.983 . . . . . . . . 0 0 . 1 . 030 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . 0.403 ' SG ' ' SG ' ' A' ' 39' ' ' CYS . 24.6 t . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 108.302 -0.999 . . . . 1.0 108.302 . . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -91.02 14.21 14.59 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.024 -1.102 . . . . 1.0 108.024 179.987 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 7.9 tttm -104.6 -44.05 4.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 1.0 109.28 179.996 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.564 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 15.4 p -108.3 -21.84 12.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 1.0 108.291 -179.982 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.45 4.75 67.83 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.462 1.102 . . . . 1.0 111.008 -179.956 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . 0.569 ' HB2' ' CE1' ' A' ' 44' ' ' HIS . 0.0 OUTLIER -76.79 99.34 5.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 0.8 . . . . 1.0 109.324 -179.992 . . . . . . . . 3 3 . 1 . 030 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . 0.489 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 5.1 pt-20 -76.12 87.29 3.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.104 . . . . 1.0 110.335 179.973 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 170.31 -35.12 0.17 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.505 1.128 . . . . 1.0 111.033 179.963 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 44' ' ' HIS . . . . . 0.569 ' CE1' ' HB2' ' A' ' 41' ' ' LYS . 0.8 OUTLIER -114.02 161.09 18.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 0.739 . . . . 1.0 109.655 179.955 . . . . . . . . 3 3 . 1 . 030 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.9 OUTLIER -119.11 -175.21 2.87 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 1.144 . . . . 1.0 110.293 179.981 . . . . . . . . 3 3 . 1 . 030 nuclear orig core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -56.19 -39.66 72.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.148 . . . . 1.0 110.98 -179.984 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 1.8 ttmt -64.29 -27.74 69.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 1.0 109.301 -179.969 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -112.11 17.26 19.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 1.0 109.334 179.961 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.445 ' N ' ' O ' ' A' ' 45' ' ' GLN . 49.5 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 1.0 108.291 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.47 0.176 . . . . 1.0 111.013 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.1 pt20 -61.26 158.39 14.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.147 . . . . 1.0 110.319 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 2.4 tppp? -78.81 101.51 7.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.128 . . . . 1.0 109.343 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 179.13 -63.18 0.08 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.521 1.138 . . . . 1.0 111.007 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 19.6 p30 -95.14 134.56 37.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 0.778 . . . . 1.0 109.323 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.464 ' CG ' ' N ' ' A' ' 7' ' ' ARG . 34.2 p90 -138.06 -45.05 0.52 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.096 . . . . 1.0 111.006 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.464 ' N ' ' CG ' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -100.81 76.06 1.76 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 1.0 110.342 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 17.2 m120 60.42 -84.38 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 1.0 109.3 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.45 ' N ' ' O ' ' A' ' 7' ' ' ARG . 0.0 OUTLIER -178.18 -64.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 1.0 110.296 -179.974 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.463 ' O ' ' CB ' ' A' ' 11' ' ' LYS . 1.9 ptp180 -65.27 174.41 2.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 1.0 110.28 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.463 ' CB ' ' O ' ' A' ' 10' ' ' ARG . 0.5 OUTLIER 86.27 162.31 0.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 1.0 109.275 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.484 ' O ' ' CG2' ' A' ' 13' ' ' VAL . 70.6 p 46.93 -164.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 1.0 110.388 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.484 ' CG2' ' O ' ' A' ' 12' ' ' THR . 15.6 m 48.25 -174.4 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.55 1.156 . . . . 1.0 109.29 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . 0.561 ' HD2' ' CD1' ' A' ' 16' ' ' PHE . 0.0 OUTLIER -147.86 143.5 27.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 1.0 109.33 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.457 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 52.9 t -86.17 114.68 23.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 1.0 108.293 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . 0.561 ' CD1' ' HD2' ' A' ' 14' ' ' LYS . 40.8 m-85 -86.19 11.7 11.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 1.0 111.033 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 4.7 t30 -102.64 -43.11 5.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.122 . . . . 1.0 109.321 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 15.2 p -107.39 -38.29 5.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.15 . . . . 1.0 108.295 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 101.1 25.15 8.52 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.461 1.1 . . . . 1.0 110.993 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -102.39 122.42 44.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 0.772 . . . . 1.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -72.51 131.27 42.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 1.0 110.292 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 136.32 -45.03 1.11 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.499 1.124 . . . . 1.0 110.986 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.457 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 37.2 p-80 -118.75 176.09 5.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 0.741 . . . . 1.0 109.599 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.405 ' CG2' HG22 ' A' ' 13' ' ' VAL . 22.6 pt -115.13 169.11 6.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.453 1.096 . . . . 1.0 109.323 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.96 -35.79 79.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 1.0 109.331 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 tppp? -68.28 -19.27 64.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.156 . . . . 1.0 109.278 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -109.96 15.8 22.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.116 . . . . 1.0 109.271 -179.929 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.6 t -76.19 113.4 13.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 1.0 108.29 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.66 1.72 21.9 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.541 1.15 . . . . 1.0 110.314 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -125.75 85.06 59.69 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 1.0 109.322 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -179.81 5.35 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.474 1.776 . . . . 1.0 110.993 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.581 ' NE ' ' HZ1' ' A' ' 33' ' ' LYS . 13.1 ptt180 179.57 165.21 1.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 1.0 110.29 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.581 ' HZ1' ' NE ' ' A' ' 32' ' ' ARG . 0.4 OUTLIER 40.5 -104.31 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 1.0 109.295 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 40.67 39.66 0.8 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 1.0 109.295 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.415 ' CA ' ' HA ' ' A' ' 42' ' ' GLU . . . -94.93 129.54 9.94 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.531 1.145 . . . . 1.0 111.005 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.0 t -47.98 114.36 0.91 Allowed 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.286 -1.005 . . . . 1.0 108.286 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 10.5 m95 -91.22 14.74 13.49 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.993 -1.114 . . . . 1.0 107.993 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.45 ' NZ ' ' O ' ' A' ' 52' ' ' ARG . 1.3 tttt -106.38 -44.14 4.6 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 1.143 . . . . 1.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.503 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 25.5 p -108.23 -23.18 12.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 1.0 108.268 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 99.84 -12.31 60.89 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.542 1.152 . . . . 1.0 111.005 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -56.09 101.11 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 0.781 . . . . 1.0 109.298 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . 0.415 ' HA ' ' CA ' ' A' ' 35' ' ' GLY . 0.4 OUTLIER -76.43 66.9 2.55 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.494 1.122 . . . . 1.0 110.328 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -170.29 -60.63 0.04 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.536 1.148 . . . . 1.0 111.027 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.503 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 0.9 OUTLIER -84.86 165.96 17.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 0.778 . . . . 1.0 109.583 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 49' ' ' CYS . 44.0 mm-40 -121.95 -178.74 3.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 1.0 110.282 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.9 tpt -60.11 -38.94 84.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 1.0 111.027 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 36.3 tttt -65.31 -20.31 66.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 1.0 109.294 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -121.13 16.75 11.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 1.0 109.32 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 45' ' ' GLN . 46.6 t -89.08 109.23 20.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.134 . . . . 1.0 108.29 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 68.0 p -81.06 3.75 22.18 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 1.0 110.397 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -93.15 146.19 23.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 1.0 110.333 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . 0.45 ' O ' ' NZ ' ' A' ' 38' ' ' LYS . 1.7 ttp85 -116.82 -60.16 1.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 1.0 110.249 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 8.8 tp-100 -128.94 58.65 1.59 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 1.0 110.314 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 74.32 -62.18 0.47 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 1.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 1.0 109.338 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.507 0.194 . . . . 1.0 110.999 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 179.88 -59.2 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.137 . . . . 1.0 110.302 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -168.41 -62.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 1.0 109.293 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -158.13 136.62 4.88 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.516 1.135 . . . . 1.0 111.009 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . 0.579 ' O ' ' CD1' ' A' ' 6' ' ' PHE . 0.8 OUTLIER 176.28 113.81 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 0.757 . . . . 1.0 109.335 -179.954 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.579 ' CD1' ' O ' ' A' ' 5' ' ' ASN . 50.3 p90 41.77 -164.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 1.0 110.993 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 71.94 -61.28 0.5 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 1.0 110.32 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 1.6 t30 -137.85 -52.59 0.63 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.11 . . . . 1.0 109.31 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.9 tp60 -69.35 80.29 0.37 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 1.0 110.277 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -172.19 83.68 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 1.0 110.31 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -117.91 139.44 51.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.439 1.087 . . . . 1.0 109.292 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 54.1 m -147.29 152.44 38.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 1.0 110.41 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.435 ' CG2' HG21 ' A' ' 24' ' ' ILE . 12.8 m -41.85 160.44 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 1.0 109.342 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 14.6 ptpt -115.53 132.32 56.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 1.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 48.8 t -80.39 110.71 16.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 1.0 108.277 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.47 8.59 21.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 1.124 . . . . 1.0 111.035 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 2.1 t30 -97.19 -42.72 7.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.087 . . . . 1.0 109.297 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 25.7 p -108.17 -39.16 5.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 1.0 108.328 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 103.98 28.04 6.04 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.511 1.132 . . . . 1.0 111.013 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -117.88 137.84 52.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 0.74 . . . . 1.0 109.348 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -84.6 139.9 31.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.153 . . . . 1.0 110.316 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 136.11 -17.32 3.85 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.53 1.143 . . . . 1.0 110.993 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.424 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 56.6 p-80 -155.07 173.44 16.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 0.774 . . . . 1.0 109.601 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.435 HG21 ' CG2' ' A' ' 13' ' ' VAL . 39.8 pt -102.52 164.08 3.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.562 1.164 . . . . 1.0 109.332 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.68 -43.16 84.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 1.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 27.2 ttpt -62.44 -18.61 62.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 1.0 109.312 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -116.32 32.07 6.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 1.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.424 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 46.3 t -82.23 119.19 23.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 1.0 108.345 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -106.12 0.24 25.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 1.0 110.32 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 60.02 153.63 0.1 OUTLIER Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 1.0 109.294 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.93 162.03 37.96 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.452 1.764 . . . . 1.0 111.029 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.8 mtt180 -108.2 -91.01 0.44 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 1.0 110.344 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -176.28 168.82 2.79 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 1.0 109.321 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 71.88 -60.16 0.53 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.1 . . . . 1.0 109.285 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.468 ' CA ' ' HA ' ' A' ' 42' ' ' GLU . . . -45.86 172.4 0.02 OUTLIER Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.469 1.106 . . . . 1.0 110.988 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.3 t -60.44 114.13 2.78 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.291 -1.003 . . . . 1.0 108.291 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 1.5 t90 -91.17 14.5 14.07 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.57 1.169 . . . . 1.0 107.98 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.576 ' HZ1' ' NE2' ' A' ' 53' ' ' GLN . 11.2 tttt -105.64 -43.94 4.8 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.509 1.13 . . . . 1.0 109.3 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.49 ' CB ' ' OE1' ' A' ' 51' ' ' GLU . 24.8 p -108.09 -24.68 11.46 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 1.0 108.261 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.03 12.86 55.98 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.514 1.134 . . . . 1.0 110.983 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.405 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 1.5 tttp -100.47 119.49 38.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 0.765 . . . . 1.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . 0.468 ' HA ' ' CA ' ' A' ' 35' ' ' GLY . 6.7 pt-20 -82.94 135.04 35.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 1.0 110.323 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 125.03 -14.87 7.43 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.527 1.142 . . . . 1.0 110.977 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.405 ' CE1' ' HB3' ' A' ' 41' ' ' LYS . 5.4 p-80 -146.9 -176.64 5.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 1.0 109.596 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.403 ' OE1' ' C ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -159.63 -167.3 1.97 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 1.0 110.292 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' MET . . . . . 0.429 ' HA ' ' CB ' ' A' ' 49' ' ' CYS . 0.0 OUTLIER -49.84 -36.95 28.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 1.0 111.003 179.958 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 46' ' ' MET . 8.3 tttt -39.79 -30.89 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 1.0 109.286 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . 0.416 ' N ' ' C ' ' A' ' 46' ' ' MET . 6.6 t0 -155.14 45.14 0.49 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 1.0 109.285 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.429 ' CB ' ' HA ' ' A' ' 46' ' ' MET . 49.2 t -90.27 109.54 20.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 1.0 108.281 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 95.7 m -77.82 1.24 20.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.125 . . . . 1.0 110.371 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . 0.49 ' OE1' ' CB ' ' A' ' 39' ' ' CYS . 1.1 tt0 -110.98 153.2 25.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 1.0 110.324 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . 0.457 ' HB3' ' CE ' ' A' ' 38' ' ' LYS . 0.1 OUTLIER 65.25 129.22 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.518 1.136 . . . . 1.0 110.351 -179.966 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . 0.576 ' NE2' ' HZ1' ' A' ' 38' ' ' LYS . 0.4 OUTLIER 63.91 -76.98 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 1.0 110.305 -179.986 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 52' ' ' ARG . . . -46.23 -60.57 2.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.13 . . . . 1.0 109.276 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 20.5 t-20 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 1.0 109.299 179.983 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.1 ptt? . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.499 0.19 . . . . 1.0 111.013 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -120.88 -59.62 1.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 1.0 110.291 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 74.34 -66.43 0.3 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 1.0 109.363 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -46.54 165.92 0.09 OUTLIER Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.533 1.146 . . . . 1.0 110.962 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 6.0 p-10 -159.96 -50.93 0.05 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 0.776 . . . . 1.0 109.316 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -124.46 139.73 53.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 1.0 111.011 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 19.4 ptp180 -179.54 170.59 1.3 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 1.0 110.289 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 2.5 p30 -41.56 -50.98 4.02 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.539 1.149 . . . . 1.0 109.274 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 70.93 61.18 0.18 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.102 . . . . 1.0 110.296 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 4.4 mtp85 -134.16 -69.77 0.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.551 1.157 . . . . 1.0 110.254 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 5.6 mmmt -109.28 -15.86 14.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 1.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 1.3 t -38.79 -47.73 1.43 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 1.0 110.383 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 4.3 m -146.84 160.8 9.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.107 . . . . 1.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -134.87 144.33 47.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 1.0 109.279 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.43 ' N ' ' O ' ' A' ' 23' ' ' HIS . 50.9 t -82.58 118.61 23.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 1.0 108.316 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -88.81 7.78 32.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 1.0 111.014 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -97.83 -42.26 7.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 1.0 109.317 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 14.6 p -108.68 -34.32 6.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 1.0 108.301 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.86 13.65 39.48 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.465 1.103 . . . . 1.0 111.059 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.11 131.37 37.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.763 . . . . 1.0 109.251 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -79.64 133.13 36.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 1.0 110.302 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 139.3 -45.92 0.99 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.553 1.158 . . . . 1.0 110.956 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.43 ' O ' ' N ' ' A' ' 15' ' ' CYS . 41.4 p-80 -120.99 176.12 5.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 0.768 . . . . 1.0 109.586 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.418 ' CG1' ' HB2' ' A' ' 27' ' ' ASN . 28.3 pt -111.12 164.8 6.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 1.0 109.338 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.73 -42.18 83.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 1.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.06 -18.79 63.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 1.0 109.275 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.418 ' HB2' ' CG1' ' A' ' 24' ' ' ILE . 0.2 OUTLIER -112.03 21.98 15.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.541 1.151 . . . . 1.0 109.296 179.969 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 34.1 t -82.02 113.9 20.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 1.0 108.332 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -80.58 4.08 19.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 1.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -122.79 76.88 48.47 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.507 1.129 . . . . 1.0 109.279 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 85.37 1.54 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.503 1.791 . . . . 1.0 111.006 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -165.54 94.2 0.6 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 1.0 110.302 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.49 78.3 1.46 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 1.0 109.333 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 75.24 -76.34 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 1.0 109.335 -179.93 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -139.65 -163.43 9.5 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.517 1.135 . . . . 1.0 110.997 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 31.3 t -65.78 114.24 4.9 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.28 -1.007 . . . . 1.0 108.28 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -91.15 14.42 14.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 1.0 108.012 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.24 -43.91 4.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 1.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 24.2 p -107.99 -25.01 11.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 1.0 108.31 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 95.13 -5.28 68.25 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.483 1.114 . . . . 1.0 110.998 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.3 mptt -83.01 151.56 25.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 0.792 . . . . 1.0 109.28 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 4.0 pt-20 -106.11 160.87 14.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 1.0 110.297 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 87.92 18.61 55.82 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.559 1.162 . . . . 1.0 110.978 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . . . . . . . . . 1.1 p-80 -176.57 168.07 2.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 0.759 . . . . 1.0 109.592 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 3.6 mt-30 -153.22 -175.51 5.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 1.0 110.329 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' MET . . . . . 0.447 ' C ' ' N ' ' A' ' 48' ' ' ASP . 3.0 ppp? -50.41 -40.96 51.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.102 . . . . 1.0 110.986 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -40.02 -30.25 0.09 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.134 . . . . 1.0 109.333 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . 0.447 ' N ' ' C ' ' A' ' 46' ' ' MET . 4.2 t70 -156.21 40.05 0.36 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.568 1.168 . . . . 1.0 109.261 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.451 ' SG ' ' N ' ' A' ' 50' ' ' THR . 34.7 t -73.55 -103.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 1.0 108.278 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' THR . . . . . 0.451 ' N ' ' SG ' ' A' ' 49' ' ' CYS . 2.4 p 51.78 19.55 0.96 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 1.0 110.41 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -78.29 -152.44 0.06 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.556 1.16 . . . . 1.0 110.317 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . 0.442 ' NH1' ' O ' ' A' ' 55' ' ' ASN . 4.4 ttp85 -122.48 154.75 37.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 1.0 110.262 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . 0.444 ' O ' ' N ' ' A' ' 55' ' ' ASN . 0.0 OUTLIER -162.36 135.66 6.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 1.0 110.328 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 64.63 -77.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 1.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . 0.444 ' N ' ' O ' ' A' ' 53' ' ' GLN . 2.8 m-20 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.1 . . . . 1.0 109.267 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.1 ttt . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.47 0.176 . . . . 1.0 111.015 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.434 ' O ' ' ND2' ' A' ' 5' ' ' ASN . 0.0 OUTLIER 179.75 172.94 0.95 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 1.0 110.279 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.58 -30.54 69.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 1.0 109.289 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -69.08 59.29 0.56 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.525 1.141 . . . . 1.0 110.98 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . 0.434 ' ND2' ' O ' ' A' ' 2' ' ' GLN . 7.7 p30 170.66 139.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 0.768 . . . . 1.0 109.33 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 92.6 m-85 55.56 102.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 1.0 111.054 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 6.5 ptm180 -170.03 57.76 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 1.0 110.292 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 53.1 m-80 -139.92 93.44 2.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 1.0 109.295 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 19.7 pt20 -152.77 120.58 6.09 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 1.15 . . . . 1.0 110.316 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -121.9 141.14 51.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 1.0 110.247 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.2 110.72 0.39 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 1.0 109.284 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 t -95.01 145.77 24.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 1.0 110.381 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 6.4 m -141.0 161.21 23.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.508 1.13 . . . . 1.0 109.302 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . 0.526 ' HE3' ' CZ ' ' A' ' 16' ' ' PHE . 24.9 pttt -121.89 133.83 54.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 1.0 109.301 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.7 t -85.12 114.4 22.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 1.0 108.33 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . 0.526 ' CZ ' ' HE3' ' A' ' 14' ' ' LYS . 0.1 OUTLIER -87.63 7.78 28.29 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.493 1.12 . . . . 1.0 110.951 -179.965 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -96.55 -40.83 8.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.137 . . . . 1.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 22.1 p -110.04 -38.78 5.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.12 . . . . 1.0 108.329 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 100.81 27.49 7.45 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.53 1.144 . . . . 1.0 111.005 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.94 139.52 50.16 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 0.755 . . . . 1.0 109.309 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -83.21 146.89 28.34 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.133 . . . . 1.0 110.335 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 120.54 3.77 11.16 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.425 1.078 . . . . 1.0 111.004 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 32.0 p-80 -175.08 -179.94 1.46 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 0.756 . . . . 1.0 109.633 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 27.7 pt -120.36 168.92 12.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 1.0 109.335 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.92 -37.24 76.2 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 1.0 109.284 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.9 tttp -67.97 -19.8 64.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.127 . . . . 1.0 109.265 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -108.54 15.9 23.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.103 . . . . 1.0 109.284 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.7 t -80.92 116.8 21.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 1.0 108.298 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 6.8 mmm-85 -83.52 3.49 32.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.138 . . . . 1.0 110.311 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -117.49 82.26 15.22 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.125 . . . . 1.0 109.307 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 141.39 26.51 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.529 1.805 . . . . 1.0 110.996 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 18.9 ttm-85 -147.46 102.53 3.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 1.0 110.286 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -50.68 -73.12 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 1.0 109.339 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 76.96 -148.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 1.0 109.353 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -117.29 -166.68 14.14 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.516 1.135 . . . . 1.0 110.993 179.939 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 26.4 t -86.55 114.51 23.34 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.278 -1.008 . . . . 1.0 108.278 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -91.08 14.48 13.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 1.0 108.0 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.464 ' HD3' ' CE ' ' A' ' 46' ' ' MET . 4.8 tptt -104.8 -43.88 4.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 1.0 109.328 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.456 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 16.6 p -108.16 -24.45 11.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 1.0 108.265 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 92.81 3.26 66.27 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.456 1.097 . . . . 1.0 110.988 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.9 mmtp -90.38 140.59 29.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 0.776 . . . . 1.0 109.272 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 4.6 pt-20 -102.57 146.52 28.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 1.0 110.252 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 105.95 16.49 15.18 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.498 1.124 . . . . 1.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.472 ' C ' ' CD2' ' A' ' 44' ' ' HIS . 0.6 OUTLIER -168.21 162.85 13.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 0.793 . . . . 1.0 109.618 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 9.7 pt20 -128.22 -174.77 3.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 1.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' MET . . . . . 0.464 ' CE ' ' HD3' ' A' ' 38' ' ' LYS . 28.4 tpp -59.91 -37.21 78.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.1 . . . . 1.0 111.018 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 4.4 tptt -64.2 -20.8 66.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 1.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -123.13 16.23 9.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 1.0 109.335 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 45' ' ' GLN . 48.9 t -89.83 109.35 20.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 1.0 108.291 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 18.3 p -78.82 2.45 19.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 1.0 110.437 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -126.37 177.97 6.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 1.0 110.29 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . 0.403 ' CD ' ' HE2' ' A' ' 38' ' ' LYS . 0.0 OUTLIER -157.33 169.17 25.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 1.0 110.275 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 -69.11 -59.24 3.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 1.0 110.304 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 74.54 -62.03 0.47 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.503 1.127 . . . . 1.0 109.284 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 26.9 p30 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.085 . . . . 1.0 109.274 -179.977 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.491 0.186 . . . . 1.0 111.024 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 27.8 mm-40 -90.77 -74.31 0.5 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 1.0 110.292 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -136.29 -63.04 0.65 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 1.0 109.285 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -78.21 -168.44 32.79 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.477 1.111 . . . . 1.0 111.012 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 64.9 t30 -132.42 160.7 35.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.525 0.78 . . . . 1.0 109.313 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.436 ' C ' ' CG ' ' A' ' 7' ' ' ARG . 19.2 t80 -94.87 170.66 9.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 1.0 111.033 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.436 ' CG ' ' C ' ' A' ' 6' ' ' PHE . 4.5 ptt85 38.98 76.48 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 1.0 110.278 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 6.0 p-10 -143.02 -49.86 0.34 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 1.0 109.28 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.4 tp-100 60.26 159.46 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.15 . . . . 1.0 110.303 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 4.2 mpp_? -55.77 107.84 0.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 1.0 110.268 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -51.29 164.85 0.16 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.095 . . . . 1.0 109.319 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 18.6 m -110.75 100.29 9.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 1.0 110.397 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.411 HG22 ' N ' ' A' ' 23' ' ' HIS . 9.8 m -128.31 155.52 40.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 1.0 109.285 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.47 126.24 46.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 1.0 109.26 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.558 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 50.7 t -79.43 111.06 15.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 1.0 108.29 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -82.46 7.78 13.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 1.0 111.017 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -97.86 -56.98 2.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 1.0 109.328 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 20.7 p -93.48 -32.86 14.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 1.0 108.304 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 95.11 25.59 14.07 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.513 1.133 . . . . 1.0 110.984 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.7 mtpt -114.67 135.71 53.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.435 0.726 . . . . 1.0 109.265 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.4 pm0 -80.79 147.86 30.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 1.0 110.339 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 122.13 -4.5 10.46 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.476 1.11 . . . . 1.0 110.986 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.558 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 21.9 p-80 -165.71 156.69 13.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 0.773 . . . . 1.0 109.555 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.465 HG13 ' CB ' ' A' ' 27' ' ' ASN . 9.7 pt -92.54 159.79 2.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 1.0 109.333 179.941 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.47 -38.64 87.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 1.0 109.295 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -66.37 -18.81 65.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 1.0 109.317 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.465 ' CB ' HG13 ' A' ' 24' ' ' ILE . 7.8 t30 -118.67 22.2 12.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 1.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.501 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 36.9 t -64.43 108.17 1.56 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 1.0 108.244 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 6.6 ptm180 -92.1 13.9 17.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 1.0 110.304 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -115.68 91.05 28.51 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.093 . . . . 1.0 109.326 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 64.36 6.04 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.516 1.798 . . . . 1.0 111.001 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -161.77 92.39 0.86 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.527 1.142 . . . . 1.0 110.325 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 13.9 pttt -62.54 -25.04 67.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 1.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -153.86 128.35 9.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 1.0 109.314 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 159.13 124.98 0.78 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.511 1.132 . . . . 1.0 110.969 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.0 t -68.21 114.22 6.51 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.329 -0.989 . . . . 1.0 108.329 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.46 ' HA ' ' CE3' ' A' ' 37' ' ' TRP . 0.0 OUTLIER -91.19 14.27 14.74 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 1.0 107.995 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.02 -43.95 4.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 1.0 109.325 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.53 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 23.4 p -108.1 -25.31 11.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 1.0 108.279 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 90.88 19.09 44.74 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.511 1.132 . . . . 1.0 111.052 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.557 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 0.0 OUTLIER -91.06 121.63 33.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 0.772 . . . . 1.0 109.298 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . 0.437 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 1.0 OUTLIER -86.13 95.9 9.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 1.0 110.333 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 162.65 -58.77 0.29 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.535 1.147 . . . . 1.0 110.97 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.563 ' CE1' ' HB3' ' A' ' 54' ' ' ALA . 9.4 p-80 -92.81 166.81 12.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 0.756 . . . . 1.0 109.617 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 5.5 mm100 -121.35 172.47 8.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 1.0 110.307 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 2.1 ttt -59.41 -40.6 87.21 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.509 1.131 . . . . 1.0 111.003 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.92 -19.67 65.95 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 1.0 109.334 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -120.27 18.06 12.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 1.0 109.299 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 45' ' ' GLN . 45.6 t -88.81 109.62 20.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 1.0 108.306 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' THR . . . . . 0.468 ' CG2' ' O ' ' A' ' 53' ' ' GLN . 8.8 t -80.92 2.2 27.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 1.0 110.363 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 65.14 164.81 0.16 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 1.0 110.318 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 15.7 mmt85 61.94 -86.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 1.0 110.29 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . 0.468 ' O ' ' CG2' ' A' ' 50' ' ' THR . 0.1 OUTLIER -119.47 130.72 55.38 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 1.0 110.316 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . 0.563 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . . . -87.46 96.4 10.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 1.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 26.8 p30 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.478 1.111 . . . . 1.0 109.295 179.965 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.519 0.199 . . . . 1.0 111.013 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -150.96 64.52 0.91 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 1.0 110.31 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -148.34 117.17 6.7 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.513 1.133 . . . . 1.0 109.339 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.74 -117.21 9.58 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.478 1.111 . . . . 1.0 110.988 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . 0.565 ' HB2' ' CD2' ' A' ' 6' ' ' PHE . 2.4 p-10 -112.23 -55.72 2.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.442 0.73 . . . . 1.0 109.289 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.565 ' CD2' ' HB2' ' A' ' 5' ' ' ASN . 16.2 p90 176.73 -41.18 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.557 1.16 . . . . 1.0 110.952 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.553 ' N ' ' CD1' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -96.02 115.62 27.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 1.0 110.313 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 11.2 m-80 -150.13 111.15 4.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 1.0 109.339 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 40.3 mt-30 64.6 163.16 0.13 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 1.0 110.304 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.408 ' O ' ' CG ' ' A' ' 10' ' ' ARG . 10.5 ptt180 -92.99 57.15 2.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 1.0 110.288 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.3 tttp -92.44 -64.48 1.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 1.0 109.31 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 9.6 t -171.24 150.32 2.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 1.0 110.411 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 16.9 m -150.58 157.52 5.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 1.0 109.303 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.98 131.2 57.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.135 . . . . 1.0 109.277 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.42 ' N ' ' O ' ' A' ' 23' ' ' HIS . 42.4 t -75.4 113.72 13.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 1.0 108.309 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -86.82 10.57 15.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 1.0 110.981 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 9.3 t30 -99.66 -41.56 7.26 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 1.0 109.319 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 22.8 p -110.09 -38.29 5.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 1.0 108.295 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.47 25.91 7.53 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.515 1.134 . . . . 1.0 111.02 -179.952 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.19 140.45 48.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 0.77 . . . . 1.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -82.17 145.13 30.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 1.0 110.285 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 123.87 0.44 9.07 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.51 1.132 . . . . 1.0 111.003 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.444 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 43.2 p-80 -175.13 171.01 3.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.433 0.726 . . . . 1.0 109.633 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 32.0 pt -106.5 167.82 3.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 1.0 109.298 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.66 -43.29 84.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 1.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 19.6 ttpp -64.77 -18.54 65.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 1.0 109.287 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 -109.48 18.47 20.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 1.0 109.312 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.444 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 35.4 t -76.05 112.8 12.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 1.0 108.307 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.05 0.23 22.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 1.0 110.305 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -115.78 91.72 31.46 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 1.0 109.285 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.94 -61.22 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.482 1.78 . . . . 1.0 111.025 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -158.11 156.23 30.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 1.0 110.27 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 11.0 pttt 40.47 -148.81 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 1.0 109.308 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 14.0 ptpt -171.71 163.72 6.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 1.0 109.295 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -104.23 165.18 14.97 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.578 1.174 . . . . 1.0 111.001 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.3 t -62.34 114.52 3.54 Favored 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 108.289 -1.004 . . . . 1.0 108.289 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 5.4 m0 -91.08 14.28 14.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 1.0 108.01 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.443 ' NZ ' ' O ' ' A' ' 51' ' ' GLU . 0.1 OUTLIER -104.38 -43.99 5.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 1.0 109.347 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.475 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 15.8 p -108.03 -25.2 11.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 1.0 108.286 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 92.17 16.53 50.19 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.509 1.131 . . . . 1.0 110.996 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.41 123.6 42.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 0.776 . . . . 1.0 109.316 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -88.24 119.37 28.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 1.0 110.255 -179.936 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 144.88 -48.01 0.73 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.499 1.124 . . . . 1.0 110.991 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.475 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 17.0 p-80 -104.83 164.41 11.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 0.753 . . . . 1.0 109.605 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.436 ' O ' ' N ' ' A' ' 49' ' ' CYS . 5.7 mp0 -120.36 -174.75 2.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 1.0 110.284 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -59.91 -39.97 87.23 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 1.0 110.998 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 3.2 tttm -66.0 -19.14 65.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.55 1.156 . . . . 1.0 109.337 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 14.2 t70 -121.03 17.27 11.68 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.565 1.165 . . . . 1.0 109.276 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 45' ' ' GLN . 43.7 t -88.32 108.99 19.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 1.0 108.311 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 23.9 m -82.16 4.55 22.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.14 . . . . 1.0 110.388 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . 0.443 ' O ' ' NZ ' ' A' ' 38' ' ' LYS . 1.7 mm-40 -97.94 96.61 8.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 1.0 110.319 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 4.1 tpp180 -173.84 146.17 1.21 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 1.0 110.31 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 4.5 tt0 48.04 71.86 0.31 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 1.0 110.286 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -76.36 70.21 2.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.105 . . . . 1.0 109.28 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 8.4 m120 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 1.0 109.268 179.947 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.487 0.184 . . . . 1.0 111.019 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.67 -26.5 68.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 1.0 110.279 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 6.7 tmtm? -166.92 -67.97 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 1.168 . . . . 1.0 109.336 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.476 ' O ' ' CB ' ' A' ' 5' ' ' ASN . . . -154.84 -87.56 0.06 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.509 1.131 . . . . 1.0 111.021 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . 0.476 ' CB ' ' O ' ' A' ' 4' ' ' GLY . 3.7 t30 80.58 -55.67 0.33 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.552 0.795 . . . . 1.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -92.33 86.51 5.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 1.0 110.937 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.84 87.47 2.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 1.0 110.314 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 34.9 p-10 -172.73 104.98 0.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 1.0 109.321 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 53.33 101.81 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.495 1.122 . . . . 1.0 110.284 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 63.9 130.81 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 1.0 110.326 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 4.3 mtmp? -59.55 -61.07 2.89 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 1.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 40.7 p -131.16 165.02 24.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 1.0 110.386 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 17.3 m -138.55 154.92 27.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 1.0 109.285 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -128.25 128.29 44.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 1.0 109.321 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.3 t -85.19 110.86 19.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 1.0 108.304 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -85.5 11.52 10.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 1.0 110.986 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 13.2 t30 -99.85 -45.45 5.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 1.0 109.322 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 20.8 p -107.1 -36.91 6.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 1.141 . . . . 1.0 108.29 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.62 24.93 7.94 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.533 1.145 . . . . 1.0 110.964 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.8 mttp -115.22 139.18 50.16 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.469 0.747 . . . . 1.0 109.312 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.8 pt-20 -81.03 157.68 25.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 1.0 110.322 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 108.03 3.81 33.77 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.514 1.134 . . . . 1.0 110.97 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 33.5 p-80 -175.39 161.27 2.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 0.746 . . . . 1.0 109.631 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 42.3 pt -100.75 167.26 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 1.0 109.277 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.76 -41.86 91.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 1.0 109.341 179.943 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 11.0 tttm -62.48 -18.55 62.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 1.0 109.338 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -111.15 22.57 15.09 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.446 1.091 . . . . 1.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 29.6 t -84.75 113.06 21.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 1.0 108.255 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . 0.413 ' O ' ' C ' ' A' ' 30' ' ' ALA . 0.0 OUTLIER -81.16 3.39 23.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 1.0 110.302 179.966 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . 0.413 ' C ' ' O ' ' A' ' 29' ' ' ARG . . . -39.55 99.91 0.2 Allowed Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 1.0 109.272 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . 0.403 ' N ' ' O ' ' A' ' 29' ' ' ARG . 18.4 Cg_endo -74.96 175.4 11.27 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.478 1.778 . . . . 1.0 111.021 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.4 mtp180 61.89 105.65 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 1.104 . . . . 1.0 110.292 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 20.7 ptmt -51.17 115.22 1.45 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 1.0 109.31 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 7.1 mmtp -119.04 68.19 0.79 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.12 . . . . 1.0 109.296 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -72.11 142.78 33.59 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.461 1.101 . . . . 1.0 111.051 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.425 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 25.5 t -63.11 114.51 3.77 Favored 'General case' 0 C--N 1.324 -0.523 0 N-CA-C 108.323 -0.992 . . . . 1.0 108.323 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -90.92 14.15 14.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 1.0 108.03 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -103.62 -43.72 5.29 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 1.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.484 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 10.3 p -108.13 -26.98 10.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 1.0 108.298 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.87 17.47 37.96 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.462 1.101 . . . . 1.0 111.014 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.23 112.24 24.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 0.786 . . . . 1.0 109.347 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -77.06 91.21 3.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 1.0 110.274 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 178.0 -62.38 0.09 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.488 1.117 . . . . 1.0 111.006 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.56 ' CD2' ' HA ' ' A' ' 49' ' ' CYS . 20.4 p-80 -89.5 162.0 15.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 0.778 . . . . 1.0 109.565 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 30.5 mt-30 -100.24 173.55 6.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 1.0 110.297 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 10.1 mtm -59.0 -41.32 87.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 1.0 110.984 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.15 -18.85 65.46 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.128 . . . . 1.0 109.291 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -115.21 19.22 15.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 1.0 109.289 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.56 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 53.5 t -65.59 107.08 1.61 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 1.0 108.336 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 13.5 t -68.83 -7.72 36.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 1.0 110.388 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 2.1 tm-20 -77.79 -56.63 4.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.556 1.16 . . . . 1.0 110.302 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -44.13 -50.48 8.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 1.0 110.291 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . 0.411 ' OE1' ' N ' ' A' ' 55' ' ' ASN . 0.0 OUTLIER -74.62 -30.01 61.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 1.0 110.264 -179.963 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 52.89 68.89 0.76 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 1.0 109.298 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . 0.411 ' N ' ' OE1' ' A' ' 53' ' ' GLN . 2.3 p-10 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 1.0 109.288 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.487 ' O ' ' CB ' ' A' ' 2' ' ' GLN . 19.4 ptp . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.48 0.181 . . . . 1.0 110.998 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.487 ' CB ' ' O ' ' A' ' 1' ' ' MET . 0.6 OUTLIER 85.35 -1.35 0.81 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 1.0 110.27 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -59.16 -158.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 1.0 109.276 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -54.57 -107.36 0.01 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.507 1.129 . . . . 1.0 111.026 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . 0.424 ' O ' ' N ' ' A' ' 7' ' ' ARG . 17.8 p30 -76.96 62.28 2.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 0.738 . . . . 1.0 109.316 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER 67.81 -65.65 0.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 1.0 111.045 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.424 ' N ' ' O ' ' A' ' 5' ' ' ASN . 4.3 ptm180 170.18 51.52 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 1.0 110.311 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -133.35 164.23 27.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 1.0 109.353 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.406 ' O ' ' CB ' ' A' ' 10' ' ' ARG . 47.5 tt0 60.92 143.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 1.0 110.331 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.406 ' CB ' ' O ' ' A' ' 9' ' ' GLN . 5.8 ttt180 76.89 -61.36 0.44 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 1.0 110.316 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 tpmp? 71.93 -68.66 0.21 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 1.0 109.287 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 3.0 m 60.48 147.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 1.0 110.388 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 29.5 m -142.53 156.04 18.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 1.0 109.295 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.17 142.12 51.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 1.0 109.289 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.552 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 45.4 t -74.14 115.63 13.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 1.0 108.31 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 22.2 t80 -87.51 12.59 11.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 1.0 110.961 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 47.0 t-20 -105.75 -46.86 4.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 1.158 . . . . 1.0 109.305 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 23.4 p -104.32 -29.77 10.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 1.0 108.334 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.79 -7.22 60.86 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.465 1.103 . . . . 1.0 111.014 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.35 121.8 19.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 0.777 . . . . 1.0 109.335 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.5 pt-20 -74.42 133.74 42.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 1.0 110.255 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 142.13 -48.04 0.8 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.554 1.159 . . . . 1.0 111.007 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.552 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 57.1 p-80 -115.74 178.29 4.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 0.753 . . . . 1.0 109.596 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.434 HG13 ' CB ' ' A' ' 27' ' ' ASN . 2.1 pt -107.16 159.49 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 1.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.06 -43.36 91.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.432 1.083 . . . . 1.0 109.302 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 tmmm? -61.18 -21.79 64.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 1.0 109.327 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.434 ' CB ' HG13 ' A' ' 24' ' ' ILE . 12.6 t30 -116.43 34.28 5.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 1.0 109.36 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 51.9 t -78.21 122.32 25.53 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.468 1.105 . . . . 1.0 108.267 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -105.68 -0.59 25.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 1.0 110.274 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 40.64 81.14 0.25 Allowed Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 1.0 109.327 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 -40.18 0.99 Allowed 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.478 1.778 . . . . 1.0 111.032 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 5.0 ttm-85 71.01 -59.31 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 1.087 . . . . 1.0 110.334 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.498 ' O ' ' CG ' ' A' ' 34' ' ' LYS . 6.8 ptmt -46.77 167.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 1.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.498 ' CG ' ' O ' ' A' ' 33' ' ' LYS . 0.0 OUTLIER 51.08 179.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.449 1.093 . . . . 1.0 109.298 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.415 ' N ' ' HA ' ' A' ' 42' ' ' GLU . . . -168.37 -119.57 0.49 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.472 1.108 . . . . 1.0 110.97 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.562 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 41.8 t -43.16 120.67 1.91 Allowed 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 108.319 -0.993 . . . . 1.0 108.319 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 40.4 t-105 -90.78 13.62 15.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 1.0 107.988 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.409 ' HE2' ' NE ' ' A' ' 52' ' ' ARG . 0.1 OUTLIER -105.05 -45.84 4.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 1.0 109.347 179.953 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 8.8 p -108.12 -24.86 11.38 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 1.0 108.288 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.61 16.14 53.09 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.485 1.116 . . . . 1.0 111.035 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.0 tmtt? -79.02 113.76 17.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 0.761 . . . . 1.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . 0.468 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 3.1 pt-20 -75.41 57.07 0.89 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 1.0 110.304 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -152.38 -77.37 0.02 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.508 1.13 . . . . 1.0 110.983 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.562 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 3.0 p-80 -75.55 158.65 32.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 0.744 . . . . 1.0 109.566 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 8.9 mt-30 -105.16 -179.78 4.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.115 . . . . 1.0 110.279 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 6.6 mtt -55.39 -47.94 75.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 1.0 110.95 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 12.1 tttm -62.64 -18.94 63.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 1.0 109.299 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 7.1 t70 -119.88 27.73 8.52 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 1.0 109.323 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.556 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 40.5 t -78.42 103.55 8.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 1.0 108.308 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 15.3 t -86.58 13.3 8.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 1.0 110.437 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 -135.71 88.65 2.42 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 1.0 110.317 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . 0.409 ' NE ' ' HE2' ' A' ' 38' ' ' LYS . 9.7 tpt85 -172.76 -56.57 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.125 . . . . 1.0 110.36 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER 56.47 169.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 1.0 110.264 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -62.21 -61.07 2.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.532 1.145 . . . . 1.0 109.316 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 10.6 p-10 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 1.0 109.283 -179.992 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.42 ' O ' ' N ' ' A' ' 3' ' ' LYS . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.48 0.181 . . . . 1.0 111.015 . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 10.8 mt-30 64.5 -77.29 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 1.0 110.322 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.42 ' N ' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -96.59 172.78 7.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 1.0 109.312 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 49.19 -179.52 0.01 OUTLIER Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.445 1.09 . . . . 1.0 110.985 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -179.45 -55.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 0.746 . . . . 1.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -41.28 108.24 0.09 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.127 . . . . 1.0 111.016 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 39.6 ttp180 -51.5 -63.55 1.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 1.0 110.29 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER 61.98 162.32 0.08 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.542 1.152 . . . . 1.0 109.337 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -142.48 -58.38 0.45 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 1.0 110.336 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 179.97 168.22 1.26 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.448 1.093 . . . . 1.0 110.303 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 10.9 ptpp? -175.51 -42.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 1.0 109.298 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 77.2 p 45.24 -167.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 1.0 110.358 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 17.1 m -137.5 155.07 30.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 1.0 109.299 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -125.74 143.84 50.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 1.0 109.301 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.437 ' N ' ' O ' ' A' ' 23' ' ' HIS . 41.9 t -78.84 113.95 17.36 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.517 1.136 . . . . 1.0 108.28 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.05 6.95 26.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 1.0 111.024 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 61.4 t-20 -96.81 -45.74 6.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 1.0 109.304 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 17.6 p -103.61 -38.48 7.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 1.0 108.269 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 108.74 -3.18 32.15 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.469 1.106 . . . . 1.0 111.01 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.76 129.29 35.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 0.763 . . . . 1.0 109.282 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.6 133.55 35.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 1.0 110.289 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 141.25 -37.36 1.64 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.512 1.132 . . . . 1.0 110.995 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.437 ' O ' ' N ' ' A' ' 15' ' ' CYS . 38.8 p-80 -127.96 -177.48 4.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 0.773 . . . . 1.0 109.599 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.405 ' CG1' ' HB2' ' A' ' 27' ' ' ASN . 36.7 pt -115.73 163.99 12.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 1.0 109.311 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.24 -39.7 79.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 1.0 109.229 -179.905 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 11.4 ttmt -65.38 -18.7 65.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 1.0 109.236 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.405 ' HB2' ' CG1' ' A' ' 24' ' ' ILE . 0.5 OUTLIER -112.08 22.27 15.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 1.0 109.281 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 33.6 t -82.86 111.96 19.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 1.0 108.3 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . 0.463 ' HB3' ' CZ ' ' A' ' 29' ' ' ARG . 14.8 ttp-105 -77.53 0.29 23.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 1.0 110.324 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . 0.413 ' C ' ' O ' ' A' ' 29' ' ' ARG . . . -39.56 99.96 0.2 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 1.0 109.243 -179.937 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . 0.411 ' N ' ' O ' ' A' ' 29' ' ' ARG . 18.3 Cg_endo -74.98 -28.55 9.12 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.419 1.747 . . . . 1.0 110.986 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 17.2 ptp180 -61.89 171.13 1.77 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 1.0 110.306 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.2 mmmm 52.69 75.35 0.24 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 1.0 109.292 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.76 145.27 24.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 1.0 109.317 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -161.28 -143.05 3.55 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.476 1.11 . . . . 1.0 111.011 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 26.1 t -96.58 114.36 26.0 Favored 'General case' 0 C--N 1.324 -0.523 0 N-CA-C 108.31 -0.996 . . . . 1.0 108.31 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 72.8 t-105 -91.02 14.25 14.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 1.0 108.039 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.38 -43.88 5.08 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.121 . . . . 1.0 109.327 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 17.0 p -108.11 -26.74 10.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 1.0 108.285 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 98.3 -7.19 61.88 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.494 1.121 . . . . 1.0 111.001 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.47 117.79 10.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 0.747 . . . . 1.0 109.263 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -83.37 96.25 8.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 1.0 110.287 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 175.64 -62.42 0.1 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.524 1.14 . . . . 1.0 110.976 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . . . . . . . . . 9.3 p-80 -92.54 155.69 17.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 0.77 . . . . 1.0 109.599 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 7.3 mm100 -91.42 172.75 8.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 1.0 110.33 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' MET . . . . . 0.414 ' HG3' ' N ' ' A' ' 47' ' ' LYS . 20.2 ptp -58.4 -38.0 76.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 1.0 110.962 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . 0.414 ' N ' ' HG3' ' A' ' 46' ' ' MET . 0.3 OUTLIER -67.07 -22.86 65.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 1.0 109.291 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 15.0 t70 -108.61 18.04 21.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.463 1.102 . . . . 1.0 109.335 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 49.1 t -74.0 109.46 7.52 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 1.0 108.282 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 39.4 p -77.4 0.74 21.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.135 . . . . 1.0 110.406 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 74.72 -59.62 0.54 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 1.0 110.306 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 4.3 tpt180 72.96 -58.25 0.61 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 1.0 110.31 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 30.1 mt-30 -71.81 89.78 1.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 1.0 110.291 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -159.79 -61.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 1.0 109.305 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 1.9 p30 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.547 1.154 . . . . 1.0 109.246 -179.972 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.536 0.208 . . . . 1.0 111.027 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 9.9 mp0 46.69 88.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 1.0 110.256 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.36 155.29 20.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 1.0 109.265 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 122.67 -82.23 0.35 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.469 1.106 . . . . 1.0 110.992 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 5.4 m-80 -68.45 -61.22 1.93 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 0.78 . . . . 1.0 109.303 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.8 t80 58.44 162.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 1.0 110.976 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 7.2 mmm-85 58.81 88.07 0.07 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.137 . . . . 1.0 110.333 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -118.45 -60.48 1.77 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.558 1.161 . . . . 1.0 109.304 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER 53.28 98.36 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 1.0 110.334 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.416 ' NH1' ' OD1' ' A' ' 27' ' ' ASN . 35.5 mtt180 -67.78 82.77 0.19 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 1.0 110.263 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.54 -90.37 0.32 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 1.0 109.309 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.464 ' CG2' ' HA2' ' A' ' 22' ' ' GLY . 16.3 m -155.57 -75.62 0.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 1.0 110.409 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.598 ' CG2' ' CG2' ' A' ' 24' ' ' ILE . 11.7 m 41.28 -157.25 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 1.0 109.256 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . 0.529 ' HE3' ' CZ ' ' A' ' 16' ' ' PHE . 5.6 pttt -112.21 144.95 40.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 1.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.3 t -86.08 114.75 23.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 1.0 108.312 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . 0.529 ' CZ ' ' HE3' ' A' ' 14' ' ' LYS . 14.6 m-85 -85.08 12.76 7.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.12 . . . . 1.0 110.999 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . 0.466 ' HB2' ' CB ' ' A' ' 25' ' ' ALA . 44.1 t30 -101.69 -53.92 2.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 1.0 109.301 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 26.4 p -101.84 -23.72 14.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 1.0 108.349 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 93.81 -2.66 69.91 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.525 1.141 . . . . 1.0 110.983 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.74 136.5 37.42 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.466 0.745 . . . . 1.0 109.299 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -87.79 141.15 28.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 1.0 110.305 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.464 ' HA2' ' CG2' ' A' ' 12' ' ' THR . . . 129.07 -18.56 5.56 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.435 1.085 . . . . 1.0 110.981 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 50.7 p-80 -148.76 178.41 8.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 0.743 . . . . 1.0 109.627 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.598 ' CG2' ' CG2' ' A' ' 13' ' ' VAL . 1.5 pt -114.12 169.66 5.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.125 . . . . 1.0 109.311 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.466 ' CB ' ' HB2' ' A' ' 17' ' ' ASN . . . -60.92 -42.11 97.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 1.0 109.292 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.413 ' HD3' ' NH2' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -63.92 -18.64 64.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 1.0 109.308 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.416 ' OD1' ' NH1' ' A' ' 10' ' ' ARG . 4.0 t30 -115.49 30.15 7.54 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 1.0 109.291 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.9 t -85.38 122.63 29.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 1.0 108.315 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -106.22 -0.43 24.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.138 . . . . 1.0 110.266 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 41.46 84.73 0.18 Allowed Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 1.0 109.291 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 159.88 40.88 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.515 1.798 . . . . 1.0 110.994 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.444 ' NE ' ' OE1' ' A' ' 45' ' ' GLN . 0.5 OUTLIER -175.77 -62.79 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.122 . . . . 1.0 110.305 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.407 ' O ' ' O ' ' A' ' 34' ' ' LYS . 3.9 mmtm 51.81 98.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 1.0 109.324 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.505 ' CG ' ' N ' ' A' ' 35' ' ' GLY . 1.6 pttt 44.37 -167.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 1.0 109.301 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.505 ' N ' ' CG ' ' A' ' 34' ' ' LYS . . . -65.92 -155.05 0.27 Allowed Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.474 1.109 . . . . 1.0 110.959 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 46.2 t -57.32 116.9 3.59 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.272 -1.01 . . . . 1.0 108.272 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 3.6 t90 -91.15 14.31 14.56 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 107.985 -1.117 . . . . 1.0 107.985 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.3 ttmm -104.62 -43.91 5.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 1.0 109.275 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 15.5 p -108.12 -23.73 11.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.58 1.175 . . . . 1.0 108.306 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 88.88 7.4 70.89 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.444 1.09 . . . . 1.0 111.039 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.3 mmpt? -98.12 146.1 25.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.439 0.729 . . . . 1.0 109.297 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -96.34 161.92 13.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 1.0 110.255 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.85 -28.54 11.12 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.534 1.146 . . . . 1.0 110.958 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.436 ' CD2' ' N ' ' A' ' 45' ' ' GLN . 35.1 p-80 -134.59 -155.06 0.63 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 0.798 . . . . 1.0 109.556 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.45 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.1 OUTLIER 178.6 -176.89 0.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 1.0 110.303 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' MET . . . . . 0.432 ' HA ' ' CB ' ' A' ' 49' ' ' CYS . 1.9 ttp -50.51 -40.92 52.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 1.0 110.982 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -40.08 -30.22 0.09 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 1.0 109.303 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . 0.427 ' N ' ' O ' ' A' ' 46' ' ' MET . 37.4 m-20 -156.18 40.22 0.36 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 1.0 109.285 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.45 ' N ' ' O ' ' A' ' 45' ' ' GLN . 35.6 t -74.21 -103.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.11 . . . . 1.0 108.259 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' THR . . . . . 0.446 ' N ' ' SG ' ' A' ' 49' ' ' CYS . 8.0 p 52.89 18.85 1.15 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 1.152 . . . . 1.0 110.387 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 61.79 144.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 1.0 110.307 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 13.3 mtt180 -38.92 -68.14 0.18 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 1.0 110.306 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 1.7 mp0 -73.68 161.41 30.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 1.0 110.304 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -147.38 151.35 36.36 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 1.0 109.319 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.428 1.08 . . . . 1.0 109.32 179.969 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.467 0.175 . . . . 1.0 111.028 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.1 tt0 -174.36 -59.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 1.0 110.278 -179.944 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -175.27 140.5 0.5 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 1.0 109.32 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 91.49 154.17 30.39 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.541 1.151 . . . . 1.0 111.04 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 4.9 p30 -103.89 165.46 11.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 0.758 . . . . 1.0 109.312 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 45.0 t80 -100.86 90.46 4.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 1.0 110.948 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.463 ' O ' ' CE ' ' A' ' 11' ' ' LYS . 2.2 mmp_? -130.97 94.8 3.67 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.132 . . . . 1.0 110.314 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 13.5 p30 44.26 -166.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 1.0 109.309 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 16.6 pt20 -118.59 167.44 11.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.47 1.106 . . . . 1.0 110.244 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.432 ' O ' ' CB ' ' A' ' 11' ' ' LYS . 0.0 OUTLIER 68.13 -72.32 0.1 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 1.0 110.23 179.946 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.463 ' CE ' ' O ' ' A' ' 7' ' ' ARG . 0.1 OUTLIER 83.4 142.4 0.07 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 1.0 109.332 -179.931 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 48.9 p -82.22 164.85 20.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 1.0 110.372 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 30.4 m -117.91 155.11 19.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.108 . . . . 1.0 109.293 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.69 142.39 50.21 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.525 1.141 . . . . 1.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.433 ' N ' ' O ' ' A' ' 23' ' ' HIS . 52.0 t -86.47 111.26 20.38 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 1.0 108.296 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.29 8.23 22.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 1.0 111.002 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . 0.434 ' HB2' ' CB ' ' A' ' 25' ' ' ALA . 63.0 t-20 -96.7 -42.22 8.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 1.0 109.279 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.7 p -108.47 -40.14 5.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 1.0 108.296 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 104.3 27.91 5.99 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.523 1.14 . . . . 1.0 111.01 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -113.12 133.36 55.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 0.775 . . . . 1.0 109.314 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -81.05 135.56 35.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 1.0 110.29 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 135.04 -12.27 4.44 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.513 1.133 . . . . 1.0 110.993 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.433 ' O ' ' N ' ' A' ' 15' ' ' CYS . 37.2 p-80 -159.82 176.09 12.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 0.747 . . . . 1.0 109.611 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 44.9 pt -111.09 166.66 5.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 1.0 109.303 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.434 ' CB ' ' HB2' ' A' ' 17' ' ' ASN . . . -58.04 -40.14 80.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 1.0 109.368 179.949 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.7 ttmm -65.33 -18.56 65.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 1.0 109.313 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -109.99 16.93 21.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.473 1.108 . . . . 1.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 20.2 t -78.92 114.93 18.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 1.0 108.273 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . 0.41 ' O ' ' N ' ' A' ' 31' ' ' PRO . 0.0 OUTLIER -82.25 2.15 33.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 1.0 110.321 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . 0.407 ' C ' ' O ' ' A' ' 29' ' ' ARG . . . -39.51 99.96 0.2 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.555 1.159 . . . . 1.0 109.348 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . 0.41 ' N ' ' O ' ' A' ' 29' ' ' ARG . 18.3 Cg_endo -75.0 71.07 5.13 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.542 1.812 . . . . 1.0 111.009 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -90.71 67.78 6.38 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 1.0 110.26 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.85 -45.41 3.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 1.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 3.3 pttt -42.41 131.28 3.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 1.0 109.266 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 129.44 179.61 16.09 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.486 1.116 . . . . 1.0 111.027 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 34.0 t -83.86 115.5 22.29 Favored 'General case' 0 C--N 1.324 -0.51 0 N-CA-C 108.304 -0.998 . . . . 1.0 108.304 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -90.99 14.14 14.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 1.0 108.014 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 11.1 ttmt -103.72 -44.07 5.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 1.084 . . . . 1.0 109.312 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.531 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 9.1 p -107.96 -25.3 11.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 1.0 108.31 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 93.29 10.84 59.1 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.519 1.137 . . . . 1.0 110.975 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 14.6 mmmt -79.59 116.8 20.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 0.751 . . . . 1.0 109.339 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . 0.477 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 3.0 pt-20 -82.14 63.61 6.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 1.0 110.319 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -163.96 -70.62 0.02 OUTLIER Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.506 1.128 . . . . 1.0 110.975 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.531 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 8.2 p-80 -81.62 -171.37 3.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.541 0.789 . . . . 1.0 109.58 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 19.0 mt-30 -163.63 -174.71 3.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 1.0 110.341 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' MET . . . . . 0.433 ' C ' ' N ' ' A' ' 48' ' ' ASP . 0.0 OUTLIER -50.52 -41.27 53.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.454 1.096 . . . . 1.0 110.981 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . 0.417 ' N ' ' SD ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -40.21 -30.06 0.09 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 1.0 109.318 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . 0.433 ' N ' ' C ' ' A' ' 46' ' ' MET . 15.7 t70 -156.06 40.73 0.38 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 1.0 109.247 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 45' ' ' GLN . 39.1 t -75.84 103.3 5.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.115 . . . . 1.0 108.309 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 88.9 m -80.25 4.08 18.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 1.0 110.416 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . 0.457 ' CB ' ' HB3' ' A' ' 39' ' ' CYS . 4.1 tp10 -93.49 152.0 19.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 1.0 110.325 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 3.0 mmm180 64.37 -79.62 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.533 1.145 . . . . 1.0 110.304 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . 0.403 ' N ' ' O ' ' A' ' 51' ' ' GLU . 0.0 OUTLIER 70.35 -70.52 0.15 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.561 1.163 . . . . 1.0 110.268 179.982 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -63.7 125.94 25.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 1.0 109.304 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 9.8 m120 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 1.0 109.313 -179.978 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 46.2 tpp . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.518 0.199 . . . . 1.0 111.034 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 14.2 pt20 -163.05 130.52 3.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 1.0 110.265 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 40.57 34.51 0.25 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 1.0 109.298 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -38.16 135.24 1.11 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.512 1.133 . . . . 1.0 110.965 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . 0.553 ' O ' ' CD2' ' A' ' 6' ' ' PHE . 35.6 m120 -121.58 119.62 32.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 0.778 . . . . 1.0 109.299 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.586 ' CD1' ' O ' ' A' ' 7' ' ' ARG . 51.7 p90 41.47 -163.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 1.0 111.054 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.586 ' O ' ' CD1' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -67.59 -170.01 0.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 1.0 110.286 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 14.6 t30 72.62 167.45 0.31 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.14 . . . . 1.0 109.282 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 9.1 mm-40 64.75 79.46 0.25 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 1.0 110.351 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.489 ' O ' ' CG ' ' A' ' 11' ' ' LYS . 0.2 OUTLIER 73.01 -76.74 0.06 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 1.0 110.302 -179.955 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.489 ' CG ' ' O ' ' A' ' 10' ' ' ARG . 0.1 OUTLIER -174.42 -67.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 1.0 109.299 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.491 ' O ' ' CA ' ' A' ' 22' ' ' GLY . 10.3 t 46.59 -149.22 0.12 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 1.0 110.39 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.488 ' CG2' ' O ' ' A' ' 12' ' ' THR . 8.9 m 49.31 -176.76 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 1.0 109.282 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.6 pttp -145.11 134.84 23.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 1.0 109.314 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.563 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 41.6 t -79.91 117.3 20.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 1.0 108.27 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -83.29 9.65 10.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 1.0 110.973 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 29.0 t-20 -99.65 -50.77 3.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.145 . . . . 1.0 109.314 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . 0.441 ' SG ' ' CE1' ' A' ' 23' ' ' HIS . 4.1 p -97.99 -38.51 9.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 1.0 108.266 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 105.25 5.17 40.61 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.468 1.105 . . . . 1.0 111.022 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 70.3 mttt -79.32 163.14 25.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 0.769 . . . . 1.0 109.334 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -108.37 133.79 52.07 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 1.0 110.328 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.491 ' CA ' ' O ' ' A' ' 12' ' ' THR . . . 133.25 -43.27 1.29 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.519 1.137 . . . . 1.0 111.012 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.563 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 40.5 p-80 -118.66 169.62 9.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 0.766 . . . . 1.0 109.598 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 8.3 pt -110.09 169.15 3.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 1.0 109.26 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.92 -42.79 98.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 1.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.82 -18.49 62.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 1.0 109.321 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -117.86 32.65 6.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 1.0 109.242 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 43.4 t -84.12 117.83 23.71 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.506 1.129 . . . . 1.0 108.308 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 1.2 mmt180 -104.63 -4.74 22.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.12 . . . . 1.0 110.318 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 42.59 87.6 0.11 Allowed Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 1.0 109.284 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 137.98 22.26 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.486 1.782 . . . . 1.0 110.956 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 8.0 ptm180 -172.42 67.63 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 1.0 110.241 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 77.03 172.17 0.22 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 1.0 109.309 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 73.85 58.34 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.137 . . . . 1.0 109.317 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -100.08 130.87 10.37 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.518 1.136 . . . . 1.0 110.964 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.564 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 33.6 t -65.4 114.93 5.16 Favored 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 108.278 -1.008 . . . . 1.0 108.278 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.431 ' HA ' ' CE3' ' A' ' 37' ' ' TRP . 0.1 OUTLIER -91.1 14.39 14.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 1.0 108.045 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.08 -44.02 4.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 1.0 109.316 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 20.1 p -108.17 -23.7 11.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 1.0 108.264 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 88.05 18.42 55.92 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 1.0 111.028 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 3.7 ttmt -89.59 112.46 23.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 0.781 . . . . 1.0 109.303 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -74.51 98.59 3.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 1.0 110.308 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 166.7 -61.28 0.22 Allowed Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.569 1.168 . . . . 1.0 110.953 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.564 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 2.2 p-80 -97.09 160.83 14.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.565 0.803 . . . . 1.0 109.597 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 7.0 pt20 -106.38 179.99 4.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 1.0 110.333 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.16 -39.47 86.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 1.0 110.992 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 19.9 ttmt -66.71 -18.93 65.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 1.0 109.318 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -116.03 22.44 12.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.123 . . . . 1.0 109.352 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 49.2 t -87.81 109.46 19.76 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.469 1.105 . . . . 1.0 108.303 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 63.1 m -78.07 1.54 20.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 1.0 110.4 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . 0.453 ' CD ' ' N ' ' A' ' 52' ' ' ARG . 0.1 OUTLIER -135.88 -169.17 2.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.425 1.078 . . . . 1.0 110.361 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . 0.453 ' N ' ' CD ' ' A' ' 51' ' ' GLU . 6.3 tpp180 -150.47 93.43 1.98 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 1.0 110.268 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . 0.408 ' C ' ' O ' ' A' ' 52' ' ' ARG . 0.8 OUTLIER 38.56 -97.26 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 1.0 110.296 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . 0.439 ' N ' ' O ' ' A' ' 52' ' ' ARG . . . -59.86 129.12 40.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 1.0 109.326 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 37.5 p-10 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.118 . . . . 1.0 109.28 -179.943 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.0 tpt . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.479 0.181 . . . . 1.0 111.016 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 28.2 tp60 -69.27 -59.25 3.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 1.0 110.315 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.436 ' HG2' ' CD1' ' A' ' 6' ' ' PHE . 1.2 ttmm -158.34 114.87 2.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 1.0 109.29 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -95.1 110.12 3.96 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.565 1.166 . . . . 1.0 111.003 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 12.8 m-80 61.74 122.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 0.752 . . . . 1.0 109.301 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.436 ' CD1' ' HG2' ' A' ' 3' ' ' LYS . 15.4 p90 -165.92 155.19 11.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 1.0 111.006 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -128.39 91.32 3.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 1.0 110.296 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 8.2 m120 -53.46 104.39 0.1 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 1.0 109.314 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 38.0 mt-30 -138.33 89.66 2.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.15 . . . . 1.0 110.311 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.466 ' CB ' ' HG3' ' A' ' 21' ' ' GLU . 0.6 OUTLIER -122.81 149.63 43.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 1.0 110.294 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.2 tpmp? -110.62 -142.01 0.38 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 1.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.501 ' O ' ' CG2' ' A' ' 13' ' ' VAL . 32.9 p 47.52 70.8 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 1.0 110.373 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.501 ' CG2' ' O ' ' A' ' 12' ' ' THR . 8.9 m 49.62 -178.07 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 1.0 109.293 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.45 141.8 28.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 1.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.569 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 47.4 t -78.7 116.06 18.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 1.0 108.331 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -85.09 2.09 44.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 1.0 110.992 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 8.1 t30 -91.51 -54.68 3.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 1.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . 0.431 ' SG ' ' CE1' ' A' ' 23' ' ' HIS . 7.5 p -93.3 -29.76 15.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.132 . . . . 1.0 108.272 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 95.88 0.63 62.02 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.505 1.128 . . . . 1.0 110.999 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.26 120.2 24.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 0.757 . . . . 1.0 109.324 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.466 ' HG3' ' CB ' ' A' ' 10' ' ' ARG . 15.2 pm0 -72.48 140.15 48.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 1.0 110.303 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 133.5 -43.54 1.27 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.527 1.142 . . . . 1.0 111.008 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.569 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 46.9 p-80 -119.0 -175.56 2.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 0.733 . . . . 1.0 109.604 -179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.464 ' CG2' HG22 ' A' ' 13' ' ' VAL . 1.3 pt -120.37 166.9 14.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 1.0 109.32 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.34 -35.27 76.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 1.0 109.298 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 3.2 tptp -62.78 -25.27 68.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 1.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -107.4 29.46 7.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 1.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 9.0 t -97.61 121.48 39.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.12 . . . . 1.0 108.298 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -115.12 -4.08 12.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 1.0 110.319 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 40.45 83.54 0.2 Allowed Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.556 1.16 . . . . 1.0 109.328 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 78.94 2.78 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.496 1.787 . . . . 1.0 110.982 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.12 164.2 0.2 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 1.0 110.311 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.5 ' O ' ' CB ' ' A' ' 34' ' ' LYS . 0.5 OUTLIER -66.71 -67.17 0.47 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.458 1.099 . . . . 1.0 109.298 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 33' ' ' LYS . 0.0 OUTLIER 88.25 -12.89 0.44 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 1.0 109.258 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.569 ' O ' ' CD1' ' A' ' 37' ' ' TRP . . . -77.16 168.96 54.85 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.495 1.122 . . . . 1.0 111.017 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.4 t -61.6 114.35 3.22 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.313 -0.995 . . . . 1.0 108.313 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.569 ' CD1' ' O ' ' A' ' 35' ' ' GLY . 17.8 m0 -91.2 14.41 14.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 1.0 107.958 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.448 ' NZ ' ' O ' ' A' ' 51' ' ' GLU . 0.1 OUTLIER -105.38 -43.96 4.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 1.0 109.353 179.97 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 24.0 p -108.07 -23.9 11.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 1.0 108.355 179.933 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 96.63 -7.51 65.68 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.526 1.142 . . . . 1.0 110.99 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.1 116.93 7.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 0.765 . . . . 1.0 109.304 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . 0.464 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 3.2 pt-20 -83.1 80.77 8.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 1.0 110.296 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -170.04 -65.24 0.04 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.488 1.118 . . . . 1.0 111.019 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.546 ' CD2' ' HA ' ' A' ' 49' ' ' CYS . 40.3 p-80 -91.19 -177.83 4.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 0.782 . . . . 1.0 109.593 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 49' ' ' CYS . 5.6 pt20 -127.64 176.69 7.31 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 1.0 110.291 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.99 -47.04 78.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 1.0 111.02 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.35 -18.6 65.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 1.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -120.24 26.23 9.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.143 . . . . 1.0 109.25 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.546 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 42.2 t -87.39 108.35 18.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 1.0 108.263 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 10.0 t -83.35 6.26 20.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 1.0 110.416 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . 0.448 ' O ' ' NZ ' ' A' ' 38' ' ' LYS . 3.8 tp10 -91.86 107.96 19.58 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.546 1.154 . . . . 1.0 110.312 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . 0.405 ' CZ ' ' HA ' ' A' ' 55' ' ' ASN . 0.0 OUTLIER -80.19 122.69 27.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 1.0 110.266 179.989 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 3.1 pm0 -60.03 -34.48 73.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 1.0 110.302 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -131.31 -64.39 0.81 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 1.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . 0.405 ' HA ' ' CZ ' ' A' ' 52' ' ' ARG . 4.8 m120 . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 1.0 109.293 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.474 0.178 . . . . 1.0 111.022 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -92.87 148.67 21.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 1.159 . . . . 1.0 110.263 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -157.11 68.08 0.54 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 1.0 109.271 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -37.83 -63.04 0.92 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.492 1.12 . . . . 1.0 111.039 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER 175.74 92.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 0.743 . . . . 1.0 109.289 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -68.91 170.85 8.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.1 . . . . 1.0 110.987 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 58.6 mmt-85 -65.1 139.97 58.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 1.0 110.344 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -117.06 -48.25 2.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.162 . . . . 1.0 109.331 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 55.9 tp60 -54.8 -66.91 0.32 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.14 . . . . 1.0 110.334 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -158.54 133.4 8.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 1.0 110.357 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 5.6 mmtp -60.38 143.87 52.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.458 1.098 . . . . 1.0 109.302 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 23.8 m 42.32 92.12 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.527 1.142 . . . . 1.0 110.427 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 26.9 m -90.16 158.13 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 1.0 109.302 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 19.3 pttm -126.95 140.36 52.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 1.0 109.31 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.5 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 43.7 t -81.77 117.03 21.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 1.0 108.312 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.93 13.11 9.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 1.0 110.967 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . 0.407 ' ND2' ' O ' ' A' ' 30' ' ' ALA . 32.0 t30 -104.86 -46.09 4.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.474 1.109 . . . . 1.0 109.282 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 19.2 p -105.88 -32.44 8.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 1.0 108.285 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 93.71 25.04 19.06 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.485 1.115 . . . . 1.0 111.027 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.9 ttpt -106.72 135.73 47.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 0.772 . . . . 1.0 109.297 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.72 140.52 34.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 1.0 110.29 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 120.86 4.73 10.26 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.489 1.118 . . . . 1.0 110.994 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.5 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 26.5 p-80 -173.25 161.4 4.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.566 0.804 . . . . 1.0 109.585 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 31.8 pt -104.26 168.16 2.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 1.0 109.34 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.92 -42.06 84.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 1.0 109.314 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -63.7 -19.44 64.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.146 . . . . 1.0 109.29 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -109.3 22.52 15.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 1.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 23.3 t -84.45 121.23 27.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 1.0 108.286 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 1.7 ttp85 -81.9 3.97 24.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.081 . . . . 1.0 110.28 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . 0.407 ' O ' ' ND2' ' A' ' 17' ' ' ASN . . . -131.71 90.08 37.66 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 1.0 109.318 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -32.95 4.95 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.483 1.78 . . . . 1.0 110.978 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.3 ttp180 -40.85 161.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.0 110.312 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.52 134.84 11.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 1.0 109.288 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -164.64 90.25 0.54 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 1.0 109.321 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -84.84 -167.72 43.5 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.456 1.097 . . . . 1.0 110.99 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.5 t -70.12 114.17 8.02 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.328 -0.99 . . . . 1.0 108.328 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -91.17 14.55 13.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 1.0 107.999 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.44 ' NZ ' ' O ' ' A' ' 51' ' ' GLU . 0.5 OUTLIER -105.87 -44.01 4.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 1.0 109.267 -179.933 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.541 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 25.1 p -108.14 -24.2 11.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.095 . . . . 1.0 108.274 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.14 6.54 66.62 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.476 1.11 . . . . 1.0 110.993 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -81.02 117.71 21.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 0.784 . . . . 1.0 109.266 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . 0.455 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 4.6 pt-20 -86.86 95.56 9.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 1.0 110.318 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 159.73 -45.96 0.43 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.45 1.094 . . . . 1.0 110.98 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.541 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 1.9 p-80 -105.61 172.28 6.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 0.768 . . . . 1.0 109.551 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' A' ' 49' ' ' CYS . 23.3 mt-30 -148.73 -174.53 4.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 1.0 110.301 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' MET . . . . . 0.426 ' HA ' ' CB ' ' A' ' 49' ' ' CYS . 0.0 OUTLIER -50.37 -40.86 50.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.466 1.104 . . . . 1.0 111.032 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -40.02 -30.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 1.0 109.302 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . 0.425 ' N ' ' O ' ' A' ' 46' ' ' MET . 0.9 OUTLIER -156.2 39.96 0.36 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 1.0 109.228 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 45' ' ' GLN . 33.7 t -73.37 102.22 3.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 1.0 108.338 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 15.2 t -60.17 -14.7 18.72 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.51 1.131 . . . . 1.0 110.436 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . 0.44 ' O ' ' NZ ' ' A' ' 38' ' ' LYS . 1.0 OUTLIER -86.79 93.73 9.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.569 1.168 . . . . 1.0 110.279 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -132.16 74.81 1.6 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 1.0 110.283 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 6.2 pt20 -110.86 166.83 10.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 1.0 110.289 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -67.06 173.31 3.8 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 1.0 109.347 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.483 1.115 . . . . 1.0 109.31 179.99 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.491 0.186 . . . . 1.0 111.016 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -169.01 -59.26 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.125 . . . . 1.0 110.28 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -167.5 -62.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 1.0 109.288 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 128.3 -66.62 0.57 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.506 1.129 . . . . 1.0 111.017 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 9.3 m120 -59.22 96.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 0.746 . . . . 1.0 109.315 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -110.61 161.04 16.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 1.0 110.994 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 62.92 158.35 0.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 1.0 110.277 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 9.3 t-20 -58.75 -67.27 0.38 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 1.0 109.252 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.6 mm-40 -94.83 87.39 4.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 1.0 110.258 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 59.0 ttp180 -49.78 113.92 0.95 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 1.0 110.258 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.63 84.5 1.58 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 1.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 32.6 m -158.82 34.26 0.22 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 1.0 110.408 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 3.2 m -112.21 -165.57 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 1.0 109.341 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 4.5 ptmt -110.17 113.75 26.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 1.0 109.311 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.9 t -61.69 109.33 1.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 1.0 108.296 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.15 12.73 7.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.16 . . . . 1.0 110.992 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -101.91 -41.52 6.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 1.0 109.284 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 25.6 p -110.21 -40.32 4.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 1.0 108.301 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 105.91 25.86 6.32 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.467 1.104 . . . . 1.0 110.987 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.9 mtmp? -113.84 134.24 54.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 0.776 . . . . 1.0 109.317 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -85.29 131.96 34.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 1.0 110.29 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 145.86 -41.1 1.04 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.483 1.115 . . . . 1.0 111.017 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 45.2 p-80 -127.91 165.38 20.32 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 0.777 . . . . 1.0 109.603 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 3.8 pt -92.18 159.11 2.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 1.0 109.306 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.38 -39.13 86.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 1.0 109.274 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -59.74 -20.54 57.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 1.0 109.282 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 8.8 t30 -121.19 37.57 4.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 1.0 109.312 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 42.9 t -82.45 112.76 19.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 1.0 108.278 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 6.2 ptt-85 -78.0 -0.61 28.49 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 1.0 110.253 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -121.79 92.05 48.72 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 1.0 109.307 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 -176.86 3.11 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.482 1.78 . . . . 1.0 110.994 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 28.6 mtp180 -53.2 137.03 35.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 1.0 110.306 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.92 -62.03 1.29 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 1.0 109.289 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 2.5 mmmp? 60.43 -105.67 0.23 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 1.0 109.252 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.407 ' N ' ' HA ' ' A' ' 42' ' ' GLU . . . -157.92 -119.69 0.58 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.487 1.117 . . . . 1.0 111.016 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.564 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 42.4 t -47.52 120.4 3.26 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.303 -0.999 . . . . 1.0 108.303 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 17.0 t-105 -90.35 12.73 17.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 1.0 107.998 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 33.8 tttp -101.82 -44.37 5.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 1.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.482 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 6.0 p -108.97 -30.6 8.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 1.0 108.294 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 99.68 12.1 41.93 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.483 1.115 . . . . 1.0 111.029 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.409 ' NZ ' ' HB2' ' A' ' 39' ' ' CYS . 0.0 OUTLIER -77.24 115.7 17.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 0.756 . . . . 1.0 109.312 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . 0.485 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 3.9 pt-20 -74.66 79.79 2.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.579 1.174 . . . . 1.0 110.299 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -179.16 -68.28 0.07 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.484 1.115 . . . . 1.0 111.02 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.564 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 6.7 p-80 -87.66 171.98 10.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 0.798 . . . . 1.0 109.624 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 49' ' ' CYS . 3.3 pt20 -129.03 177.05 7.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 1.0 110.309 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 8.2 tmm? -56.6 -39.46 73.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 1.0 111.007 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 31.6 tttt -66.0 -18.64 65.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 1.0 109.342 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.1 t0 -121.72 16.94 11.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 1.0 109.288 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 45' ' ' GLN . 45.7 t -88.8 108.97 19.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.125 . . . . 1.0 108.308 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 13.2 t -80.37 3.49 21.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 1.0 110.392 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . 0.408 ' CB ' ' SG ' ' A' ' 49' ' ' CYS . 2.7 tp10 -56.67 -63.1 1.31 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.443 1.09 . . . . 1.0 110.298 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -139.65 163.97 31.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.113 . . . . 1.0 110.284 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 62.95 68.8 0.61 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.507 1.13 . . . . 1.0 110.284 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -111.46 117.17 32.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 1.0 109.292 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.494 1.121 . . . . 1.0 109.284 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.8 tpt . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.528 0.204 . . . . 1.0 111.018 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -154.84 64.53 0.65 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 1.0 110.319 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -172.8 135.37 0.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 1.0 109.279 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -55.68 98.14 0.06 OUTLIER Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.552 1.158 . . . . 1.0 110.969 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -161.69 157.26 24.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.535 0.785 . . . . 1.0 109.33 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -131.22 59.45 1.68 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 1.0 111.028 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 9.9 mtp180 -40.85 137.18 1.26 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 1.0 110.274 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 9.7 m-20 68.23 120.98 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 1.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 39.5 mm-40 63.96 84.42 0.15 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 1.0 110.33 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -94.62 143.45 26.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 1.0 110.288 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.9 mptt -138.66 -58.8 0.62 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 1.0 109.323 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 1.5 t -90.23 73.47 7.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 1.0 110.415 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 15.7 m -95.43 156.08 3.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.515 1.134 . . . . 1.0 109.289 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -131.55 107.06 8.6 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 1.0 109.321 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 49.0 t -53.23 110.97 0.61 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 1.0 108.28 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -85.8 13.94 6.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 1.0 111.014 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 51.4 t-20 -103.54 -40.9 6.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.563 1.165 . . . . 1.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.6 p -111.35 -38.97 4.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 1.0 108.278 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 104.51 26.78 6.36 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.505 1.128 . . . . 1.0 111.018 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -102.34 133.73 46.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 0.761 . . . . 1.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -84.53 119.66 25.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 1.0 110.333 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 150.22 -52.28 0.52 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.506 1.129 . . . . 1.0 111.042 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.479 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 49.5 p-80 -113.35 164.68 13.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.485 0.756 . . . . 1.0 109.544 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 26.4 pt -96.46 164.44 2.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 1.0 109.298 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.85 -38.15 78.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 1.0 109.296 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 9.7 tttp -67.43 -18.7 65.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 1.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.41 ' O ' ' ND2' ' A' ' 27' ' ' ASN . 0.4 OUTLIER -111.26 20.99 16.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 1.0 109.323 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.479 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 49.7 t -75.83 112.62 12.42 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.488 1.117 . . . . 1.0 108.323 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 31.2 mtp180 -76.5 -0.7 23.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 1.0 110.296 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -130.35 82.82 64.48 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.492 1.12 . . . . 1.0 109.295 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 124.37 8.61 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.503 1.791 . . . . 1.0 111.039 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.432 ' O ' ' N ' ' A' ' 34' ' ' LYS . 17.8 mtm105 56.93 50.42 12.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 1.0 110.275 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.7 mmtm 64.9 -78.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 1.0 109.339 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.432 ' N ' ' O ' ' A' ' 32' ' ' ARG . 5.2 mttp -109.78 -177.47 3.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.132 . . . . 1.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.412 ' N ' ' HA ' ' A' ' 42' ' ' GLU . . . -116.33 -118.13 3.05 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.528 1.142 . . . . 1.0 110.973 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.466 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 42.4 t -43.09 120.51 1.84 Allowed 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.252 -1.018 . . . . 1.0 108.252 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -90.91 13.75 15.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.55 1.156 . . . . 1.0 107.977 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.1 tppm? -104.5 -45.38 4.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 1.0 109.308 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.558 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 12.3 p -108.14 -25.1 11.26 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 1.0 108.244 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 90.82 18.82 46.08 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.485 1.115 . . . . 1.0 110.996 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.72 117.48 23.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 0.748 . . . . 1.0 109.312 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . 0.432 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 6.1 pt-20 -74.97 86.1 2.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.435 1.084 . . . . 1.0 110.253 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 175.99 -65.08 0.1 OUTLIER Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.495 1.122 . . . . 1.0 111.031 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.558 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 24.6 p-80 -92.54 166.89 12.29 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.501 0.765 . . . . 1.0 109.585 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 5.9 pt20 -118.16 177.98 4.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 1.0 110.306 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 22.8 ptm -59.11 -36.52 75.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 1.0 111.021 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.61 -22.93 66.72 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.458 1.099 . . . . 1.0 109.326 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 13.4 t70 -114.57 15.7 17.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 1.0 109.27 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 48.8 t -89.65 109.38 20.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 1.0 108.342 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 8.8 t -75.24 -1.51 23.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 1.0 110.408 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER 58.05 161.39 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 1.0 110.313 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 177.76 62.63 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.481 1.113 . . . . 1.0 110.325 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 173.38 -34.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 1.0 110.322 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 58.24 171.09 0.05 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 1.0 109.286 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 33.0 m120 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.122 . . . . 1.0 109.331 179.949 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.7 mmm . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.459 0.171 . . . . 1.0 111.017 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -178.72 156.27 0.86 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.582 1.176 . . . . 1.0 110.297 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 6.6 mtpm? 60.76 84.73 0.12 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.515 1.134 . . . . 1.0 109.29 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.449 ' O ' ' ND2' ' A' ' 5' ' ' ASN . . . -76.17 74.82 1.61 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.507 1.129 . . . . 1.0 110.996 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . 0.449 ' ND2' ' O ' ' A' ' 4' ' ' GLY . 8.2 p30 40.86 -160.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 0.762 . . . . 1.0 109.309 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.491 ' O ' ' CG ' ' A' ' 7' ' ' ARG . 52.9 p90 -88.48 38.47 0.87 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 1.0 110.996 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.491 ' CG ' ' O ' ' A' ' 6' ' ' PHE . 4.0 ptt180 44.7 -168.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 1.0 110.328 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . 0.469 ' O ' ' CB ' ' A' ' 9' ' ' GLN . 56.4 t30 178.44 -48.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.443 1.089 . . . . 1.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.469 ' CB ' ' O ' ' A' ' 8' ' ' ASN . 0.0 OUTLIER 84.29 -48.72 0.11 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 1.0 110.321 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.97 -45.82 1.25 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 1.0 110.318 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.4 -47.27 0.63 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 1.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 37.1 m 64.03 -88.44 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 1.0 110.383 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 4.6 m -136.86 155.36 33.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.553 1.158 . . . . 1.0 109.305 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 1.8 pttt -112.49 126.1 54.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.577 1.173 . . . . 1.0 109.285 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 41.0 t -70.56 116.67 11.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 1.0 108.289 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -87.31 17.18 4.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 1.0 110.996 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 1.6 t30 -109.69 -46.61 3.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 1.0 109.329 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 18.9 p -108.01 -27.04 10.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 1.0 108.313 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 95.99 -2.12 63.66 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.534 1.146 . . . . 1.0 111.019 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.9 133.94 47.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 1.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -86.33 108.71 18.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.123 . . . . 1.0 110.3 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 166.11 -61.31 0.23 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.483 1.114 . . . . 1.0 111.017 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 56.3 p-80 -104.09 -172.51 2.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 0.771 . . . . 1.0 109.579 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 33.5 pt -119.27 164.58 15.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.119 . . . . 1.0 109.264 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.92 -34.13 75.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 1.0 109.28 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 19.5 ttpt -67.1 -18.7 65.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 1.0 109.282 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -112.58 17.43 19.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 1.0 109.331 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.8 t -92.11 124.62 36.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 1.0 108.295 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 4.2 ptm180 -100.96 -0.93 35.7 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 1.0 110.321 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.27 153.65 18.55 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 1.0 109.288 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 86.02 1.46 Allowed 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.48 1.779 . . . . 1.0 110.988 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 36.8 ptt-85 -77.96 0.99 22.16 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.487 1.117 . . . . 1.0 110.299 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 13.7 pttp 43.08 -164.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.572 1.17 . . . . 1.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 1.3 mttm -167.33 102.21 0.52 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 1.0 109.264 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 71.04 177.75 26.03 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.52 1.138 . . . . 1.0 110.972 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.7 t -81.94 113.96 20.21 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 108.309 -0.997 . . . . 1.0 108.309 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.1 t90 -91.18 14.5 14.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 1.0 108.018 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 13.8 tttm -105.43 -43.82 4.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 1.0 109.301 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.519 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 24.7 p -107.98 -25.45 11.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 1.0 108.312 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.6 4.02 62.38 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.464 1.102 . . . . 1.0 111.016 -179.943 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.459 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 0.1 OUTLIER -67.41 131.03 44.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 0.748 . . . . 1.0 109.305 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . 0.433 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 0.0 OUTLIER -95.81 52.67 1.35 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 110.32 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -154.58 -75.05 0.02 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.477 1.111 . . . . 1.0 111.008 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.519 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 20.2 p-80 -72.31 166.45 22.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 0.778 . . . . 1.0 109.62 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.444 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.9 OUTLIER -122.76 -171.94 2.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 1.0 110.353 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.9 mpp? -61.01 -38.52 86.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.444 1.09 . . . . 1.0 110.975 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 2.0 tppp? -65.26 -18.66 65.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 1.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -124.09 17.21 9.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.151 . . . . 1.0 109.273 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.444 ' N ' ' O ' ' A' ' 45' ' ' GLN . 49.0 t -89.79 109.36 20.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 1.0 108.325 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 12.2 t -78.39 1.87 20.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 1.0 110.41 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER 66.64 173.28 0.25 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 1.0 110.273 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 25.7 mtm-85 52.62 102.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 1.0 110.359 -179.928 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . 0.404 ' O ' ' N ' ' A' ' 55' ' ' ASN . 5.7 pt20 -97.18 -177.25 3.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 1.0 110.332 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 70.17 -62.71 0.42 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.134 . . . . 1.0 109.261 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . 0.404 ' N ' ' O ' ' A' ' 53' ' ' GLN . 8.9 m120 . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.472 1.108 . . . . 1.0 109.259 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.4 ptp . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.488 0.185 . . . . 1.0 111.028 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.405 ' O ' ' N ' ' A' ' 4' ' ' GLY . 3.2 tp-100 -89.61 -59.27 2.25 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 1.0 110.331 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 70.24 -65.77 0.31 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.123 . . . . 1.0 109.318 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.405 ' N ' ' O ' ' A' ' 2' ' ' GLN . . . -48.26 147.58 4.68 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.523 1.139 . . . . 1.0 110.975 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 63.47 159.85 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 0.751 . . . . 1.0 109.308 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.425 ' CD1' ' HB3' ' A' ' 8' ' ' ASN . 1.4 p90 -58.47 164.12 2.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 1.0 110.988 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.54 85.52 1.56 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 1.0 110.292 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . 0.425 ' HB3' ' CD1' ' A' ' 6' ' ' PHE . 10.6 t-20 176.17 118.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 1.0 109.292 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -123.28 134.37 54.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 1.0 110.328 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -167.8 -48.95 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 1.0 110.327 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 31.0 mmtt -106.31 -37.97 6.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.142 . . . . 1.0 109.332 179.93 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 76.5 p -40.26 -30.66 0.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 1.0 110.396 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 17.4 m -45.82 155.08 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 1.0 109.31 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -117.65 129.18 55.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 1.0 109.299 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.2 t -79.03 110.27 14.11 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 1.0 108.341 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.22 11.79 9.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 1.0 111.022 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 54.6 t-20 -100.77 -41.44 6.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 1.0 109.289 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.4 p -109.63 -40.83 4.73 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 1.0 108.286 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 104.56 27.97 5.88 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.479 1.112 . . . . 1.0 111.02 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.7 mtpt -117.74 136.91 53.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 0.759 . . . . 1.0 109.279 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -81.74 143.45 31.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 1.0 110.337 179.936 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 128.74 -6.06 6.55 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.47 1.106 . . . . 1.0 110.998 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 52.0 p-80 -166.93 175.4 7.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 0.781 . . . . 1.0 109.573 179.937 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.412 ' CG1' ' HB2' ' A' ' 27' ' ' ASN . 26.9 pt -110.1 163.55 6.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 1.0 109.307 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.46 -43.01 83.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 1.0 109.326 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 22.5 tttp -63.9 -18.56 64.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 1.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.412 ' HB2' ' CG1' ' A' ' 24' ' ' ILE . 0.9 OUTLIER -115.18 30.12 7.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 1.0 109.251 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 44.0 t -88.32 120.86 30.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 1.0 108.299 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -104.34 -0.6 27.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 1.0 110.315 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 41.06 78.55 0.37 Allowed Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 1.0 109.29 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 139.28 23.99 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.503 1.791 . . . . 1.0 111.026 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 11.0 ttm180 -51.47 157.01 1.12 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 1.0 110.312 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -101.82 162.67 12.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 1.0 109.301 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 3.5 mttt 69.66 70.39 0.24 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 1.0 109.322 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -82.87 148.07 25.53 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.481 1.113 . . . . 1.0 111.011 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.442 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 23.4 t -61.22 115.3 3.69 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.318 -0.993 . . . . 1.0 108.318 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -90.9 14.11 14.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 1.0 108.015 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.449 ' O ' ' NZ ' ' A' ' 38' ' ' LYS . 1.2 tmtm? -103.5 -44.07 5.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 1.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.471 ' CB ' ' OE1' ' A' ' 51' ' ' GLU . 7.4 p -108.11 -26.35 10.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 1.0 108.286 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 100.44 -0.56 55.71 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.52 1.138 . . . . 1.0 110.981 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.35 106.22 2.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 0.792 . . . . 1.0 109.269 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . 0.413 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 1.1 pt-20 -74.06 70.87 1.58 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 1.0 110.288 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -169.51 -69.61 0.04 OUTLIER Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.485 1.116 . . . . 1.0 110.987 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.442 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 2.6 p-80 -81.11 168.14 18.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 0.749 . . . . 1.0 109.575 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.446 ' O ' ' N ' ' A' ' 49' ' ' CYS . 28.4 mt-30 -117.0 171.88 7.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 1.0 110.301 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' MET . . . . . 0.465 ' CG ' ' N ' ' A' ' 47' ' ' LYS . 5.0 ptt? -56.35 -46.49 79.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 1.0 110.995 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . 0.465 ' N ' ' CG ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -66.29 -19.11 65.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 1.0 109.305 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -117.45 23.2 11.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 1.0 109.302 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 45' ' ' GLN . 42.8 t -81.76 108.81 15.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 1.0 108.346 179.944 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 15.3 t -84.81 5.37 28.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 1.0 110.388 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . 0.471 ' OE1' ' CB ' ' A' ' 39' ' ' CYS . 7.3 pt-20 -121.63 161.79 21.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 1.0 110.344 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . 0.425 ' HD2' ' CE ' ' A' ' 38' ' ' LYS . 0.0 OUTLIER 60.27 118.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 1.0 110.299 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -136.47 149.14 48.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 1.0 110.284 -179.94 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -147.69 -61.17 0.27 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.119 . . . . 1.0 109.316 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 22.7 t-20 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 1.0 109.33 -179.999 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.491 0.186 . . . . 1.0 111.01 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 13.6 pt20 -124.14 92.36 3.65 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.504 1.127 . . . . 1.0 110.316 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 5' ' ' ASN . 6.0 ptpt 41.67 76.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.13 . . . . 1.0 109.275 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 38.44 -96.41 0.01 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.512 1.133 . . . . 1.0 110.957 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . 0.425 ' N ' ' O ' ' A' ' 3' ' ' LYS . 13.1 t30 -40.97 114.56 0.49 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 0.748 . . . . 1.0 109.344 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -70.1 -65.35 0.73 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.487 1.117 . . . . 1.0 110.991 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 6.7 ptt85 172.49 -43.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 1.0 110.307 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . 0.409 ' H ' ' ND2' ' A' ' 8' ' ' ASN . 1.5 p30 -56.98 -52.84 63.66 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 1.0 109.291 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 26.0 mm-40 65.44 82.55 0.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 1.0 110.334 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 8.1 ptt180 -174.97 163.24 3.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 1.0 110.279 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.4 mttp -93.24 -48.45 6.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 1.0 109.268 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.497 ' O ' ' CA ' ' A' ' 22' ' ' GLY . 3.0 m -44.09 -56.49 3.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.522 1.139 . . . . 1.0 110.4 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.488 ' CG2' ' O ' ' A' ' 12' ' ' THR . 9.2 m 49.2 -176.46 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.528 1.142 . . . . 1.0 109.279 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 1.8 pttm -138.42 139.16 38.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 1.0 109.346 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 23' ' ' HIS . 47.3 t -88.05 115.62 25.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 1.0 108.35 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 34.8 t80 -85.25 12.86 7.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 1.0 111.035 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 3.9 t30 -104.86 -50.49 3.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 1.0 109.341 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 8.0 p -101.09 -31.41 11.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 1.0 108.306 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.58 0.57 57.88 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.47 1.106 . . . . 1.0 111.044 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.4 144.4 30.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.559 0.8 . . . . 1.0 109.309 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -88.26 151.09 22.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 1.0 110.27 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.497 ' CA ' ' O ' ' A' ' 12' ' ' THR . . . 120.33 -28.26 6.35 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.535 1.147 . . . . 1.0 110.998 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.446 ' O ' ' N ' ' A' ' 15' ' ' CYS . 45.2 p-80 -139.52 171.22 14.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.58 0.812 . . . . 1.0 109.6 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 12.9 pt -108.62 165.76 4.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.151 . . . . 1.0 109.334 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.03 -40.35 89.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 1.0 109.302 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.4 ttpt -65.56 -18.97 65.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 1.0 109.325 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -112.7 26.25 10.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.145 . . . . 1.0 109.277 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 45.5 t -84.9 114.9 22.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 1.0 108.33 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 30.3 ttt180 -77.24 0.44 21.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.534 1.146 . . . . 1.0 110.274 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -72.54 153.61 91.73 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 1.0 109.327 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 179.92 5.62 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.497 1.788 . . . . 1.0 110.965 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -157.63 -56.77 0.08 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 1.0 110.322 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 26.4 mtpt -64.3 171.81 2.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.094 . . . . 1.0 109.324 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 53.68 88.67 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 1.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.409 ' N ' ' HA ' ' A' ' 42' ' ' GLU . . . -110.71 -125.84 4.89 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.524 1.14 . . . . 1.0 111.027 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.551 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 43.6 t -43.17 122.82 2.64 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.314 -0.995 . . . . 1.0 108.314 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -90.82 13.78 15.42 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 107.98 -1.118 . . . . 1.0 107.98 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.445 ' NZ ' ' OE2' ' A' ' 51' ' ' GLU . 0.5 OUTLIER -105.14 -46.3 4.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 1.0 109.256 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.44 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 6.7 p -108.36 -21.91 12.55 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.468 1.105 . . . . 1.0 108.312 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 90.78 5.69 68.33 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.533 1.145 . . . . 1.0 110.998 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 12.3 tttm -66.57 112.73 4.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 0.765 . . . . 1.0 109.318 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . 0.409 ' HA ' ' N ' ' A' ' 35' ' ' GLY . 5.0 pt-20 -71.52 60.73 0.33 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 1.0 110.324 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -155.93 -76.47 0.02 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.472 1.107 . . . . 1.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.551 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 10.3 p-80 -81.45 170.69 15.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 0.772 . . . . 1.0 109.613 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.44 ' O ' ' N ' ' A' ' 49' ' ' CYS . 11.4 mt-30 -118.48 172.46 7.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 1.0 110.315 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 25.2 ttt -59.66 -40.34 87.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 1.0 110.989 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 4.2 ttpp -66.57 -19.07 65.69 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.453 1.096 . . . . 1.0 109.332 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 33.1 t70 -118.81 15.37 13.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 1.0 109.252 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.44 ' N ' ' O ' ' A' ' 45' ' ' GLN . 53.6 t -82.98 108.04 16.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 1.0 108.294 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 35.8 m -88.58 7.85 31.21 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.137 . . . . 1.0 110.422 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . 0.445 ' OE2' ' NZ ' ' A' ' 38' ' ' LYS . 0.3 OUTLIER -64.25 -60.87 2.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 1.0 110.282 179.975 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . 0.401 ' NH1' ' HB3' ' A' ' 52' ' ' ARG . 6.6 mtp-105 -120.79 85.26 2.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.16 . . . . 1.0 110.3 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 3.6 tp-100 -177.25 125.55 0.14 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 1.0 110.3 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -72.51 170.44 14.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 1.0 109.279 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 59.1 t30 . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 1.0 109.324 -179.993 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 9.3 ttp . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.515 0.198 . . . . 1.0 111.025 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 18.7 pt20 43.82 -164.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 1.0 110.277 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 22.0 mtpp -66.77 163.95 18.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.444 1.09 . . . . 1.0 109.272 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -68.2 88.77 0.2 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.45 1.094 . . . . 1.0 111.001 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 15.7 p30 -68.33 163.03 23.94 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 0.79 . . . . 1.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 26.6 t80 -176.39 -52.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 1.0 110.98 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 42.6 ptt85 -39.7 134.89 1.29 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.13 . . . . 1.0 110.279 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 4.9 m-20 179.75 100.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 1.0 109.323 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.498 ' O ' ' N ' ' A' ' 11' ' ' LYS . 0.5 OUTLIER -148.06 167.88 23.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 1.0 110.278 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.431 ' CG ' ' C ' ' A' ' 9' ' ' GLN . 0.0 OUTLIER 38.32 -94.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 1.0 110.3 -179.963 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.498 ' N ' ' O ' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -163.94 136.97 5.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 1.0 109.26 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.495 ' O ' ' CA ' ' A' ' 22' ' ' GLY . 12.0 m -149.3 109.22 4.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 1.0 110.404 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.494 ' CG2' ' O ' ' A' ' 12' ' ' THR . 9.1 m 49.24 -176.53 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 1.0 109.31 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . 0.542 ' HD3' ' CE2' ' A' ' 16' ' ' PHE . 0.0 OUTLIER -136.23 132.52 35.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 1.0 109.291 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.449 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 42.6 t -83.52 111.89 19.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 1.0 108.307 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . 0.542 ' CE2' ' HD3' ' A' ' 14' ' ' LYS . 88.5 m-85 -86.52 10.97 13.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 1.0 110.97 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 32.4 t30 -101.01 -46.3 5.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 1.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.6 p -105.64 -33.99 7.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.511 1.132 . . . . 1.0 108.315 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 105.21 -5.94 42.23 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.439 1.087 . . . . 1.0 110.965 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.04 134.19 37.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 0.74 . . . . 1.0 109.307 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -85.3 146.29 27.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.549 1.156 . . . . 1.0 110.351 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.495 ' CA ' ' O ' ' A' ' 12' ' ' THR . . . 121.2 4.1 10.26 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.477 1.111 . . . . 1.0 111.003 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.449 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 48.0 p-80 -171.0 167.16 7.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 0.771 . . . . 1.0 109.624 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 5.2 pt -104.62 166.16 3.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 1.0 109.314 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.57 -43.24 84.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 1.0 109.317 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.93 -19.85 54.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 1.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 5.0 t30 -117.88 30.89 7.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 1.0 109.29 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.415 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 45.3 t -80.85 124.52 29.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 1.0 108.282 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -109.66 0.91 19.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.523 1.139 . . . . 1.0 110.28 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 40.68 86.85 0.12 Allowed Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 1.0 109.267 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 98.99 1.2 Allowed 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.489 1.784 . . . . 1.0 111.005 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 12.8 ttt180 -149.82 -51.3 0.14 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.164 . . . . 1.0 110.268 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -40.56 -33.19 0.25 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 1.0 109.325 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.5 -58.8 1.49 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 1.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -63.16 -178.0 4.17 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.461 1.101 . . . . 1.0 110.995 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.564 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 29.8 t -78.23 113.73 16.46 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.266 -1.013 . . . . 1.0 108.266 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -91.16 14.28 14.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 1.0 108.046 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.434 ' HE2' ' CG ' ' A' ' 53' ' ' GLN . 2.3 tttt -105.07 -44.03 4.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.123 . . . . 1.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 25.3 p -107.98 -25.03 11.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 1.0 108.268 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.95 17.95 45.69 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.484 1.115 . . . . 1.0 111.011 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.44 110.76 21.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 0.779 . . . . 1.0 109.309 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -72.76 107.46 5.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 1.0 110.323 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 153.61 -53.66 0.45 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.483 1.115 . . . . 1.0 111.006 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.564 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 2.6 p-80 -106.32 169.68 8.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 0.757 . . . . 1.0 109.63 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.407 ' O ' ' N ' ' A' ' 49' ' ' CYS . 1.5 mt-30 -119.12 169.67 9.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 1.0 110.307 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.7 ttm -55.69 -52.46 63.8 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.132 . . . . 1.0 111.021 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 4.9 ttmt -57.77 -19.39 27.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 1.0 109.342 179.928 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 45' ' ' GLN . 30.4 t0 -129.67 41.16 3.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 1.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.564 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 43.7 t -79.27 106.81 11.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 1.0 108.259 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 12.0 t -89.58 9.98 24.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 1.0 110.409 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -76.47 -70.17 0.47 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 1.0 110.296 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -162.65 -68.71 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 1.0 110.317 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . 0.434 ' CG ' ' HE2' ' A' ' 38' ' ' LYS . 3.1 tp60 -54.97 161.71 1.54 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 1.0 110.279 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 68.78 152.23 0.09 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 1.0 109.279 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 1.0 109.308 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.4 ppp? . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.514 0.197 . . . . 1.0 111.028 . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 8.1 tp-100 51.31 82.07 0.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 1.0 110.357 -179.966 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 8.2 ttmm -55.1 -59.99 4.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.146 . . . . 1.0 109.314 179.994 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -164.03 -119.07 0.47 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.543 1.152 . . . . 1.0 111.033 179.997 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 2.1 p30 -170.68 -48.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 0.738 . . . . 1.0 109.253 179.98 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.471 ' C ' ' CD ' ' A' ' 7' ' ' ARG . 2.8 m-85 -49.76 176.72 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.14 . . . . 1.0 110.99 -179.949 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.471 ' CD ' ' C ' ' A' ' 6' ' ' PHE . 0.0 OUTLIER 40.56 -162.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 1.0 110.33 -179.992 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 4.3 p-10 -131.59 159.5 38.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 1.0 109.267 -179.993 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.5 mm-40 -144.43 95.17 2.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 1.0 110.291 179.948 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 11.9 ttp85 -139.49 -49.6 0.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 1.0 110.302 -179.97 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -148.46 -73.51 0.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 1.0 109.309 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 34.9 m -127.41 -87.27 0.58 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 1.0 110.362 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 4.4 m -139.66 156.78 26.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 1.0 109.3 -179.954 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 1.1 ptmt -132.18 125.27 30.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.117 . . . . 1.0 109.339 -179.987 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.479 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 38.4 t -64.55 116.23 5.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 1.0 108.292 -179.961 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 54.4 t80 -86.61 15.41 5.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 1.0 110.983 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . 0.432 ' O ' ' NZ ' ' A' ' 33' ' ' LYS . 37.7 t-20 -107.07 -47.37 3.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 1.0 109.298 179.972 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 22.6 p -106.05 -29.97 9.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 1.0 108.301 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 92.99 25.05 21.1 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.467 1.105 . . . . 1.0 111.006 -179.949 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 9.9 mtmm -97.0 128.65 44.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 0.777 . . . . 1.0 109.311 179.965 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -79.31 118.56 21.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 1.0 110.248 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 149.8 -52.44 0.52 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.514 1.134 . . . . 1.0 110.991 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.479 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 41.4 p-80 -110.84 161.83 15.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 0.751 . . . . 1.0 109.591 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 23.4 pt -94.2 158.61 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 1.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.55 -40.57 87.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 1.0 109.331 179.965 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.415 ' O ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -64.14 -18.54 64.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 1.0 109.298 -179.99 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 8.3 t30 -116.57 29.77 7.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 1.0 109.288 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.459 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 48.9 t -78.54 107.1 10.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 1.0 108.302 179.986 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . 0.474 ' NH2' ' ND1' ' A' ' 23' ' ' HIS . 0.0 OUTLIER -88.82 17.68 5.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.581 1.176 . . . . 1.0 110.288 179.997 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . 0.498 ' O ' ' CD ' ' A' ' 33' ' ' LYS . . . -132.77 66.97 77.61 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 1.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 153.58 41.72 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.483 1.78 . . . . 1.0 110.991 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 5.8 mtp180 69.67 -59.91 0.49 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 1.0 110.317 179.987 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.498 ' CD ' ' O ' ' A' ' 30' ' ' ALA . 3.8 mtpt 67.15 166.42 0.23 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 1.0 109.335 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 3.9 tppt? -46.81 146.23 1.69 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 1.0 109.258 -179.982 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -45.99 172.7 0.02 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.444 1.09 . . . . 1.0 110.982 179.99 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 24.7 t -61.79 114.92 3.6 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.316 -0.994 . . . . 1.0 108.316 -179.988 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -91.05 14.27 14.48 Favored 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 107.972 -1.122 . . . . 1.0 107.972 -179.941 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.3 tptt -103.87 -44.01 5.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 1.0 109.34 179.956 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.463 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 9.4 p -108.05 -25.96 10.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.113 . . . . 1.0 108.297 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 93.3 15.92 48.99 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.513 1.133 . . . . 1.0 110.971 -179.993 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.75 124.75 43.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.447 0.733 . . . . 1.0 109.273 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -83.14 130.44 35.11 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 1.0 110.254 -179.971 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 139.13 -46.57 0.96 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.451 1.094 . . . . 1.0 111.05 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.491 ' CD2' ' HA ' ' A' ' 49' ' ' CYS . 39.9 p-80 -108.64 -179.45 3.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 1.0 109.605 179.954 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 5.1 pt20 -129.16 177.19 7.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 1.0 110.325 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.3 ttp -54.74 -50.04 69.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 1.0 110.996 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 14.1 ttmt -61.4 -18.81 60.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 1.0 109.303 179.955 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -122.23 35.37 4.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 1.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.491 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 47.5 t -81.59 109.21 15.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 1.0 108.283 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 17.0 p -74.05 -2.68 25.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 1.0 110.424 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . 0.495 ' OE2' ' CB ' ' A' ' 55' ' ' ASN . 0.0 OUTLIER -85.9 46.37 1.31 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.426 1.079 . . . . 1.0 110.325 -179.994 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 46.8 mtt-85 39.07 29.85 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 1.0 110.295 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . 0.443 ' N ' ' O ' ' A' ' 51' ' ' GLU . 0.0 OUTLIER 59.89 150.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 1.0 110.269 -179.992 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 45.96 93.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 1.0 109.321 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . 0.495 ' CB ' ' OE2' ' A' ' 51' ' ' GLU . 2.9 p-10 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 1.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 57.3 ttm . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.496 0.189 . . . . 1.0 111.021 . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -164.58 -61.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 1.0 110.29 179.961 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.56 -33.56 74.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 1.0 109.322 179.963 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -133.23 139.71 11.18 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.47 1.106 . . . . 1.0 110.963 -179.956 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 3.2 m-80 -88.68 97.32 11.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 0.734 . . . . 1.0 109.305 -179.993 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -48.91 170.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.526 1.141 . . . . 1.0 111.037 179.996 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.416 ' O ' ' CG ' ' A' ' 8' ' ' ASN . 12.5 ttp-105 -132.14 86.3 2.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 1.0 110.292 -179.967 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . 0.416 ' CG ' ' O ' ' A' ' 7' ' ' ARG . 4.2 p-10 43.68 -166.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 1.0 109.267 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -154.08 91.9 1.48 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.491 1.12 . . . . 1.0 110.293 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.43 ' C ' ' N ' ' A' ' 12' ' ' THR . 3.4 ptp85 -83.94 168.5 15.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 1.0 110.337 179.971 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.487 ' O ' ' CG ' ' A' ' 11' ' ' LYS . 0.0 OUTLIER 40.02 31.18 0.08 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 1.0 109.293 179.993 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.43 ' N ' ' C ' ' A' ' 10' ' ' ARG . 1.0 OUTLIER -64.71 124.22 21.36 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 1.0 110.38 -180.0 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 12.7 m -139.64 156.15 25.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 1.0 109.328 -179.986 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -130.99 123.6 29.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 1.0 109.303 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.443 ' N ' ' O ' ' A' ' 23' ' ' HIS . 41.2 t -69.57 112.63 6.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 1.0 108.281 -179.975 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 14.7 t80 -86.35 14.85 5.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 1.0 111.015 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 35.2 t30 -104.97 -44.42 4.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 1.0 109.294 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.9 p -109.22 -34.09 6.67 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.532 1.145 . . . . 1.0 108.356 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.75 26.41 9.11 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.497 1.123 . . . . 1.0 111.01 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.96 132.99 50.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 0.771 . . . . 1.0 109.273 -179.968 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -80.01 127.72 32.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 1.0 110.297 -179.981 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 144.8 -41.47 1.08 Allowed Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.47 1.106 . . . . 1.0 111.046 -179.951 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.523 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 47.6 p-80 -129.33 169.79 14.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 0.746 . . . . 1.0 109.602 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 19.1 pt -99.0 164.19 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 1.0 109.324 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.68 -40.26 87.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 1.0 109.297 -179.976 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.5 -18.54 65.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.096 . . . . 1.0 109.266 180.0 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 13.3 t-20 -109.35 19.94 18.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 1.0 109.284 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.523 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 49.0 t -76.7 113.06 13.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 1.0 108.304 -179.981 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -77.19 0.34 22.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 1.0 110.284 -179.997 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -109.79 153.59 42.96 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.483 1.114 . . . . 1.0 109.232 -179.972 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -71.48 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.505 1.792 . . . . 1.0 111.006 179.98 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -113.74 -30.79 6.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.112 . . . . 1.0 110.246 -179.947 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 179.83 -71.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 1.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 178.29 146.47 0.14 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 1.0 109.314 -179.957 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.438 ' CA ' ' HA ' ' A' ' 42' ' ' GLU . . . 143.46 155.01 6.28 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.459 1.1 . . . . 1.0 110.946 179.95 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 32.7 t -61.91 113.05 2.57 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.265 -1.013 . . . . 1.0 108.265 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 10.0 t90 -91.08 14.19 14.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 1.0 108.019 179.972 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.53 -44.05 5.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 1.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 25.6 p -108.07 -24.42 11.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 1.0 108.306 179.997 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 98.27 -7.97 62.36 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.541 1.151 . . . . 1.0 110.995 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.403 ' HD2' ' NH2' ' A' ' 52' ' ' ARG . 0.9 OUTLIER -74.27 107.94 6.75 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 0.742 . . . . 1.0 109.286 -179.969 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . 0.438 ' HA ' ' CA ' ' A' ' 35' ' ' GLY . 0.2 OUTLIER -77.35 113.75 15.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 1.0 110.303 179.973 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 150.67 -27.47 1.05 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.516 1.135 . . . . 1.0 110.963 179.966 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . . . . . . . . . 7.1 p-80 -134.04 -173.54 3.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 0.737 . . . . 1.0 109.587 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -157.06 -172.29 3.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.1 . . . . 1.0 110.309 179.962 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 46' ' ' MET . . . . . 0.424 ' HA ' ' CB ' ' A' ' 49' ' ' CYS . 0.0 OUTLIER -42.77 -39.3 2.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.132 . . . . 1.0 110.983 -179.988 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -39.67 -48.41 2.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 1.0 109.335 179.987 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 50.0 m-20 -134.25 45.34 2.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 1.0 109.29 179.966 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.424 ' CB ' ' HA ' ' A' ' 46' ' ' MET . 48.3 t -89.63 109.09 20.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 1.0 108.257 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 50' ' ' THR . . . . . 0.486 ' O ' ' CB ' ' A' ' 51' ' ' GLU . 9.0 t -78.15 1.39 21.46 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.508 1.13 . . . . 1.0 110.442 179.975 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . 0.486 ' CB ' ' O ' ' A' ' 50' ' ' THR . 2.5 tt0 84.99 -66.68 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.126 . . . . 1.0 110.287 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . 0.403 ' NH2' ' HD2' ' A' ' 41' ' ' LYS . 0.8 OUTLIER 60.03 91.71 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 1.0 110.329 -179.972 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 20.3 tp60 -161.4 70.21 0.35 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 1.0 110.298 -179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -59.3 -61.12 2.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 1.0 109.362 179.962 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 1.0 109.298 179.97 . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.0 tmt? . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.506 0.193 . . . . 1.0 111.014 . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -176.07 164.46 2.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 1.0 110.294 -179.988 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.25 63.76 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 1.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 164.56 59.97 0.02 OUTLIER Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.466 1.104 . . . . 1.0 110.976 179.995 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . 0.539 ' O ' ' CG ' ' A' ' 6' ' ' PHE . 15.7 m120 -53.51 107.34 0.24 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 0.765 . . . . 1.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.539 ' CG ' ' O ' ' A' ' 5' ' ' ASN . 27.0 m-85 -168.56 -49.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 1.0 111.0 -180.0 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.78 96.31 0.06 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 1.0 110.329 -179.993 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 4.5 p-10 40.59 89.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 1.0 109.323 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 33.3 mt-30 -80.41 -55.81 4.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 1.0 110.262 -179.958 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.01 -62.47 1.39 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 1.0 110.299 -179.989 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 5.0 ptmm? -100.67 111.4 23.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 1.0 109.286 -179.983 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 31.7 m -119.35 -68.65 0.9 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 1.0 110.379 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 12.5 m -142.67 155.01 17.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 1.0 109.276 -179.964 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.9 131.47 56.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 1.0 109.311 179.936 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 51.3 t -84.16 113.96 21.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 1.0 108.279 179.977 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.45 6.75 28.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 1.0 110.958 -179.999 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -94.59 -42.74 8.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 1.0 109.287 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 14.9 p -107.83 -40.08 5.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 1.0 108.286 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 103.38 25.07 7.55 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.469 1.106 . . . . 1.0 111.041 -179.948 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -116.15 142.67 46.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 1.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.4 pm0 -87.21 146.83 25.83 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.531 1.144 . . . . 1.0 110.269 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 125.0 -0.21 8.3 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.434 1.084 . . . . 1.0 111.004 -180.0 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 33.6 p-80 -168.07 -175.57 2.69 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 0.788 . . . . 1.0 109.605 -179.942 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 3.5 pt -120.33 164.25 16.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 1.0 109.257 -179.981 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -56.8 -38.47 72.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.448 1.092 . . . . 1.0 109.29 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.56 -28.38 68.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.12 . . . . 1.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 12.2 t-20 -95.55 15.66 19.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 1.0 109.306 -179.975 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.8 t -86.92 120.76 28.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 1.0 108.313 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 1.6 tpm_? -91.11 3.05 55.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 1.0 110.272 -179.956 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -70.21 153.56 95.17 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 1.0 109.309 179.984 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . 0.432 ' O ' ' N ' ' A' ' 33' ' ' LYS . 18.4 Cg_endo -74.96 55.94 4.08 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.49 1.784 . . . . 1.0 111.028 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.04 -69.86 0.12 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 1.0 110.324 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.432 ' N ' ' O ' ' A' ' 31' ' ' PRO . 20.1 tptt 67.5 152.81 0.08 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.565 1.165 . . . . 1.0 109.289 179.954 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.426 ' NZ ' ' O ' ' A' ' 43' ' ' GLY . 1.3 mmtt 68.54 165.78 0.25 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.414 1.071 . . . . 1.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 90.1 117.08 1.77 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.507 1.13 . . . . 1.0 111.022 179.999 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 30.4 t -74.89 115.58 14.65 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.287 -1.005 . . . . 1.0 108.287 179.982 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -91.08 14.36 14.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 1.0 107.966 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.49 -44.28 4.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 1.0 109.307 179.986 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.531 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 10.8 p -108.13 -23.75 11.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 1.0 108.314 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 89.74 11.46 63.75 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.541 1.151 . . . . 1.0 111.017 -179.98 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.401 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 0.0 OUTLIER -81.19 116.99 21.35 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.503 0.766 . . . . 1.0 109.312 -179.973 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.6 pt-20 -80.51 80.48 6.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 1.0 110.317 179.999 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . 0.426 ' O ' ' NZ ' ' A' ' 34' ' ' LYS . . . -175.2 -67.77 0.05 OUTLIER Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.554 1.159 . . . . 1.0 110.984 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.531 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 34.7 p-80 -86.14 160.85 19.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 0.734 . . . . 1.0 109.603 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 25.8 mt-30 -112.38 -174.25 2.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 1.0 110.259 -179.976 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.04 -37.34 82.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 1.0 110.998 179.96 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 1.4 tmtm? -65.59 -19.74 66.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 1.0 109.307 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -120.71 14.87 11.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 1.0 109.298 179.965 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 42.1 t -87.3 108.24 18.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 1.0 108.297 179.975 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 9.8 t -78.29 -0.3 28.23 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.546 1.154 . . . . 1.0 110.436 179.949 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -65.92 -59.7 3.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 1.0 110.323 179.963 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 2.9 tpm_? -67.11 90.95 0.21 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 1.0 110.281 -179.999 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 5.0 mt-30 -161.69 116.38 1.98 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.156 . . . . 1.0 110.267 -179.992 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 64.01 152.44 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 1.0 109.302 179.973 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 12.6 p-10 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.437 1.086 . . . . 1.0 109.344 179.972 . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.498 0.189 . . . . 1.0 111.026 . . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -39.09 -59.24 1.03 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 1.0 110.309 -179.966 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.6 168.91 3.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 1.0 109.283 179.977 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.99 -137.75 0.01 OUTLIER Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.522 1.139 . . . . 1.0 111.018 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . 0.441 ' O ' ' N ' ' A' ' 7' ' ' ARG . 20.1 m-20 -175.44 100.88 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 0.78 . . . . 1.0 109.304 179.987 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 14.0 m-85 56.08 -85.94 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 1.0 110.993 -179.979 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.441 ' N ' ' O ' ' A' ' 5' ' ' ASN . 0.0 OUTLIER -82.26 123.56 29.15 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 1.0 110.299 179.99 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 1.6 p30 177.76 143.09 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 1.0 109.302 179.965 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.402 ' O ' ' N ' ' A' ' 11' ' ' LYS . 5.4 pm0 -178.96 149.41 0.43 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.527 1.142 . . . . 1.0 110.278 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 4.4 mmt180 68.43 -65.15 0.28 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.154 . . . . 1.0 110.295 -179.966 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.402 ' N ' ' O ' ' A' ' 9' ' ' GLN . 11.7 mtmm 66.45 144.64 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 1.0 109.257 -179.995 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 35.4 m -77.77 -3.19 40.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.532 1.145 . . . . 1.0 110.367 -179.98 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 27.7 m -44.32 159.11 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 1.0 109.293 -179.993 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.7 132.72 54.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 1.0 109.331 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.8 t -76.43 116.02 16.72 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.489 1.118 . . . . 1.0 108.294 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 7.4 t80 -85.73 13.82 6.67 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 1.0 110.986 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . 0.437 ' OD1' ' CA ' ' A' ' 40' ' ' GLY . 53.8 t30 -106.64 -48.7 3.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 1.0 109.28 -179.969 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 17.4 p -102.58 -32.14 10.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 1.0 108.296 -179.984 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 100.31 -4.2 56.92 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.506 1.129 . . . . 1.0 111.002 -179.988 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 66.0 mmtt -78.64 142.04 37.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 0.783 . . . . 1.0 109.362 179.975 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -93.81 138.34 32.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 1.0 110.257 -179.968 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 133.16 -12.51 5.0 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.484 1.115 . . . . 1.0 111.007 179.977 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 52.1 p-80 -151.86 164.77 36.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.417 0.716 . . . . 1.0 109.585 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 20.5 pt -97.08 161.52 2.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 1.0 109.315 -179.968 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.43 -38.18 86.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.14 . . . . 1.0 109.335 -179.97 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -66.87 -18.67 65.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 1.0 109.233 179.993 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 15.0 t-20 -111.07 19.23 18.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 1.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.431 ' SG ' ' CB ' ' A' ' 30' ' ' ALA . 45.5 t -74.65 117.27 16.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 1.0 108.261 -179.992 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . 0.408 ' O ' ' N ' ' A' ' 31' ' ' PRO . 79.4 mtp180 -79.34 1.52 24.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 1.0 110.277 179.99 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . 0.431 ' CB ' ' SG ' ' A' ' 28' ' ' CYS . . . -39.48 99.87 0.2 Allowed Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 1.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . 0.408 ' N ' ' O ' ' A' ' 29' ' ' ARG . 18.3 Cg_endo -74.97 59.19 5.11 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.511 1.795 . . . . 1.0 110.989 179.998 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.4 ttt180 39.02 90.95 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 1.0 110.297 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.452 ' CD ' ' HD3' ' A' ' 34' ' ' LYS . 0.0 OUTLIER -152.37 -46.59 0.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 1.0 109.309 179.981 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.467 ' CG ' ' HB3' ' A' ' 42' ' ' GLU . 1.7 mppt? -50.4 -90.76 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 1.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.411 ' N ' ' HA ' ' A' ' 42' ' ' GLU . . . -168.39 -124.35 0.72 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.48 1.113 . . . . 1.0 111.035 179.957 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.568 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 44.9 t -43.16 119.3 1.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.312 -0.995 . . . . 1.0 108.312 179.964 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 4.4 t90 -90.81 13.74 15.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 1.0 107.989 -179.985 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.416 ' HG2' ' NE ' ' A' ' 52' ' ' ARG . 1.5 tptm -105.59 -45.31 4.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 1.0 109.263 -179.969 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.446 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 16.6 p -108.25 -26.29 10.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 1.0 108.289 -179.978 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.437 ' CA ' ' OD1' ' A' ' 17' ' ' ASN . . . 93.39 20.24 33.0 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.517 1.136 . . . . 1.0 110.982 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -81.54 109.18 15.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 0.769 . . . . 1.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . 0.483 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 2.7 pt-20 -71.06 68.16 0.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 1.0 110.312 179.983 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -171.72 -71.28 0.04 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.468 1.105 . . . . 1.0 111.015 179.97 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.568 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 1.7 p-80 -81.85 165.81 20.5 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 0.755 . . . . 1.0 109.634 179.98 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.446 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.0 OUTLIER -117.44 171.08 8.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 1.0 110.301 -179.992 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.3 mtp -55.83 -52.27 64.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 1.0 110.969 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -59.12 -18.52 36.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 1.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -129.45 39.28 3.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 1.0 109.307 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.566 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 40.9 t -78.7 106.93 11.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 1.0 108.307 179.99 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 9.3 t -91.14 10.12 28.23 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.517 1.136 . . . . 1.0 110.427 179.973 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -171.79 115.71 0.37 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 1.0 110.318 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . 0.482 ' CG ' ' SG ' ' A' ' 49' ' ' CYS . 0.2 OUTLIER -152.36 -55.52 0.13 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 1.0 110.328 179.987 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER 60.81 170.69 0.1 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 1.0 110.258 179.959 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 61.18 169.59 0.1 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 1.0 109.302 179.994 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 14.3 p30 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.123 . . . . 1.0 109.282 179.987 . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.488 ' O ' ' CG ' ' A' ' 2' ' ' GLN . 43.2 mmm . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.55 0.214 . . . . 1.0 111.026 . . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.488 ' CG ' ' O ' ' A' ' 1' ' ' MET . 14.0 pt20 47.71 -174.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 1.0 110.314 179.986 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 39.2 mtmt 67.16 -72.15 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 1.0 109.365 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.45 ' N ' ' O ' ' A' ' 2' ' ' GLN . . . 63.49 -175.59 9.18 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.517 1.136 . . . . 1.0 111.016 179.981 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 3.5 p30 -177.3 157.27 1.31 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 0.75 . . . . 1.0 109.354 -179.965 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 27.4 p90 -100.31 170.67 8.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 1.0 111.027 179.989 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 3.5 ttt180 63.31 110.31 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 1.0 110.323 -179.954 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -73.74 -56.12 5.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 1.0 109.325 179.971 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 69.1 tp60 -178.24 83.57 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 1.0 110.3 179.975 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 61.82 131.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.1 . . . . 1.0 110.288 179.949 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.8 ttmm 55.98 88.4 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 1.0 109.323 -179.969 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 20.1 m -125.14 -52.37 1.64 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.537 1.148 . . . . 1.0 110.368 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.467 HG23 ' CG2' ' A' ' 24' ' ' ILE . 0.1 OUTLIER -132.13 162.55 39.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 1.0 109.28 -179.996 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -116.75 117.7 30.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 1.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 44.8 t -61.46 114.9 3.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 1.0 108.309 -179.995 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . 0.552 ' CD1' ' HE2' ' A' ' 47' ' ' LYS . 13.1 m-85 -84.71 11.56 8.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.559 1.162 . . . . 1.0 110.985 -179.959 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 51.9 t30 -101.03 -47.04 4.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 1.0 109.325 179.966 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 13.5 p -104.28 -37.33 7.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 1.0 108.334 179.984 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 100.49 23.99 9.8 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.468 1.105 . . . . 1.0 111.023 -179.993 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.44 138.91 40.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 0.763 . . . . 1.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 pt-20 -88.5 127.58 35.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 1.0 110.294 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 140.81 -25.06 2.58 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.528 1.143 . . . . 1.0 111.026 -179.965 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 44.2 p-80 -142.58 167.14 22.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 0.777 . . . . 1.0 109.614 179.973 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.467 ' CG2' HG23 ' A' ' 13' ' ' VAL . 15.0 pt -105.55 167.69 2.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 1.0 109.326 -179.988 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.07 -38.4 82.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 1.0 109.249 -179.933 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.07 -19.56 64.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.499 1.124 . . . . 1.0 109.278 -179.984 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 2.0 t-20 -112.84 26.89 10.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 1.0 109.279 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.433 ' O ' ' CB ' ' A' ' 29' ' ' ARG . 10.3 t -88.78 -156.97 0.41 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 1.0 108.316 179.99 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . 0.433 ' CB ' ' O ' ' A' ' 28' ' ' CYS . 0.0 OUTLIER 162.82 -28.32 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.122 . . . . 1.0 110.328 179.998 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -120.55 87.96 42.18 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 109.284 179.987 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 178.58 7.08 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.491 1.785 . . . . 1.0 111.033 179.989 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.455 ' CZ ' ' HG2' ' A' ' 45' ' ' GLN . 0.0 OUTLIER -64.77 167.84 6.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 1.0 110.332 -179.993 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -149.82 47.86 0.93 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 1.0 109.244 -179.953 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . 0.558 ' HE3' ' CE3' ' A' ' 37' ' ' TRP . 2.3 pttp 177.02 -44.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.122 . . . . 1.0 109.264 179.99 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 144.76 -139.46 8.49 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.528 1.142 . . . . 1.0 110.962 -179.964 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 35.0 t -67.53 116.67 8.52 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.268 -1.012 . . . . 1.0 108.268 -179.992 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.558 ' CE3' ' HE3' ' A' ' 34' ' ' LYS . 2.0 t90 -91.12 14.29 14.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 1.0 108.009 179.976 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.417 ' HE2' ' CG ' ' A' ' 46' ' ' MET . 1.8 tppt? -105.55 -44.84 4.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 1.0 109.293 -179.982 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 14.9 p -108.25 -22.65 12.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 1.0 108.296 -179.968 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.8 -5.63 79.48 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.474 1.109 . . . . 1.0 111.014 -179.992 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.19 135.96 36.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 0.751 . . . . 1.0 109.291 -179.964 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 12.1 pt-20 -97.01 135.68 38.67 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.518 1.136 . . . . 1.0 110.306 179.991 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 137.9 -41.91 1.33 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.516 1.135 . . . . 1.0 111.003 -179.991 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . . . . . . . . . 4.9 p-80 -111.88 178.13 4.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.763 . . . . 1.0 109.603 179.991 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.455 ' HG2' ' CZ ' ' A' ' 32' ' ' ARG . 34.4 mt-30 -125.25 175.42 7.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 1.0 110.323 179.963 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 46' ' ' MET . . . . . 0.417 ' CG ' ' HE2' ' A' ' 38' ' ' LYS . 0.9 OUTLIER -59.58 -40.83 88.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 1.0 110.998 179.98 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . 0.552 ' HE2' ' CD1' ' A' ' 16' ' ' PHE . 5.6 ttmm -66.78 -18.66 65.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 1.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -118.73 15.11 13.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 1.0 109.3 179.966 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.496 ' SG ' ' CG ' ' A' ' 51' ' ' GLU . 45.3 t -80.9 108.91 14.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 1.0 108.31 179.976 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 14.6 t -92.3 8.44 38.29 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 1.0 110.393 179.979 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . 0.496 ' CG ' ' SG ' ' A' ' 49' ' ' CYS . 1.6 pp20? -54.76 -21.84 12.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 1.0 110.291 179.979 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . 0.415 ' HG3' ' N ' ' A' ' 53' ' ' GLN . 0.1 OUTLIER -48.39 -32.47 7.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 1.0 110.31 -179.987 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . 0.415 ' N ' ' HG3' ' A' ' 52' ' ' ARG . 5.1 mt-30 -171.41 -63.39 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 1.0 110.319 -179.97 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -177.95 165.3 1.96 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 1.0 109.266 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 16.8 p30 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 1.0 109.299 179.992 . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 026 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.518 0.199 . . . . 1.0 111.018 . . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -54.48 -60.98 2.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 1.0 110.27 -179.997 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.6 tttp -67.86 149.6 49.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 1.0 109.343 179.968 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -40.53 -74.6 0.14 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.507 1.129 . . . . 1.0 110.99 -179.957 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -178.03 113.76 0.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 0.755 . . . . 1.0 109.313 -179.961 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -166.88 168.88 13.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 1.0 110.946 -179.984 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.31 -45.05 24.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.447 1.092 . . . . 1.0 110.302 179.967 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER 67.66 104.36 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 1.0 109.293 179.977 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.83 -34.12 0.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 1.0 110.295 179.992 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 61.65 133.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 1.0 110.285 -179.967 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 74.28 123.85 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 1.0 109.33 -179.998 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.474 ' O ' ' CG1' ' A' ' 13' ' ' VAL . 50.8 m -75.51 -96.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 1.0 110.414 179.969 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.539 ' CG2' ' CG2' ' A' ' 24' ' ' ILE . 35.8 m -156.35 -168.56 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 1.0 109.303 -179.999 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 2.0 pttm -93.11 128.69 39.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.46 1.1 . . . . 1.0 109.285 -179.987 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 42.8 t -82.09 114.62 20.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 1.0 108.311 179.996 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 69.1 m-85 -82.71 8.83 11.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.107 . . . . 1.0 110.986 179.998 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . 0.442 ' HB2' ' CB ' ' A' ' 25' ' ' ALA . 10.3 t30 -95.93 -55.41 2.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 1.0 109.3 180.0 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 10.6 p -97.86 -32.73 11.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 1.0 108.292 -179.99 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.21 2.59 51.27 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.514 1.134 . . . . 1.0 110.971 179.929 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.5 mttp -92.85 153.73 18.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 0.768 . . . . 1.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.9 pt-20 -99.52 147.52 25.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 1.0 110.328 179.992 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 118.96 8.91 9.27 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.484 1.115 . . . . 1.0 110.999 -179.994 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 43.3 p-80 -175.45 170.65 2.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 0.794 . . . . 1.0 109.619 -179.952 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.539 ' CG2' ' CG2' ' A' ' 13' ' ' VAL . 28.1 pt -111.67 165.42 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 1.0 109.307 -179.978 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.442 ' CB ' ' HB2' ' A' ' 17' ' ' ASN . . . -58.05 -39.57 78.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 1.0 109.303 180.0 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.29 -19.41 65.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 1.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -115.29 27.62 9.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 1.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.1 t -82.27 115.79 21.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 1.0 108.289 -179.971 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 26.1 ttt85 -79.58 1.71 24.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.147 . . . . 1.0 110.313 179.996 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -71.39 153.64 93.86 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 1.0 109.292 179.994 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -179.82 5.36 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.48 1.779 . . . . 1.0 111.006 179.995 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.26 58.62 1.29 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 1.0 110.257 -179.979 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.8 ttpm? -63.49 129.24 39.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 1.0 109.306 179.99 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 10.1 mttt -158.05 -73.89 0.09 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 1.0 109.313 179.986 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -155.99 155.04 26.0 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.558 1.161 . . . . 1.0 110.998 179.967 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.405 ' N ' ' O ' ' A' ' 44' ' ' HIS . 26.6 t -56.29 115.16 2.31 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.278 -1.008 . . . . 1.0 108.278 -179.974 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -90.95 14.09 14.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 1.0 108.014 179.988 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.443 ' NZ ' ' O ' ' A' ' 51' ' ' GLU . 0.0 OUTLIER -103.77 -44.03 5.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 1.0 109.295 -179.993 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 9.0 p -108.1 -26.63 10.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 1.0 108.281 -179.991 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 95.96 15.42 42.33 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.502 1.126 . . . . 1.0 111.021 -179.936 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.8 mmtm -73.58 124.26 25.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 0.787 . . . . 1.0 109.308 -179.957 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -83.61 55.05 3.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 1.0 110.249 -179.953 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -156.71 -75.99 0.02 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.5 1.125 . . . . 1.0 110.992 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.405 ' O ' ' N ' ' A' ' 36' ' ' CYS . 16.7 p-80 -78.66 166.55 22.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 0.767 . . . . 1.0 109.585 -179.959 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.443 ' O ' ' N ' ' A' ' 49' ' ' CYS . 5.7 pt20 -118.2 177.37 4.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 1.0 110.341 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 2.9 mtp -56.87 -42.87 80.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 1.0 111.012 179.991 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 10.8 ttpt -67.23 -19.64 65.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 1.0 109.339 179.981 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.05 15.83 17.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 1.0 109.271 -179.953 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.443 ' N ' ' O ' ' A' ' 45' ' ' GLN . 48.0 t -85.66 107.32 17.49 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 1.0 108.275 -179.98 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 50' ' ' THR . . . . . 0.454 ' O ' ' CB ' ' A' ' 51' ' ' GLU . 43.5 p -69.49 -8.16 44.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 1.0 110.419 179.958 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . 0.454 ' CB ' ' O ' ' A' ' 50' ' ' THR . 1.7 mt-10 164.51 -83.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.14 . . . . 1.0 110.281 179.961 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . 0.424 ' O ' ' N ' ' A' ' 54' ' ' ALA . 0.1 OUTLIER -159.25 -169.49 2.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 1.0 110.263 -179.969 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . 0.404 ' HG2' ' NH1' ' A' ' 52' ' ' ARG . 0.0 OUTLIER -68.98 63.2 0.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 1.0 110.244 -179.979 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . 0.424 ' N ' ' O ' ' A' ' 52' ' ' ARG . . . -164.6 159.8 19.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 1.0 109.28 -179.998 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 65.4 m-80 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.443 1.09 . . . . 1.0 109.342 -179.983 . . . . . . . . 0 0 . 1 . 026 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 026 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 027 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.469 0.176 . . . . 1.0 111.012 . . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 56.94 162.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 1.0 110.285 -180.0 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -73.99 176.57 6.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 1.0 109.278 179.987 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -52.22 123.99 23.56 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.448 1.092 . . . . 1.0 110.988 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . 0.425 ' O ' ' N ' ' A' ' 7' ' ' ARG . 3.7 p30 -115.91 95.19 5.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 0.758 . . . . 1.0 109.261 -179.977 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 3.5 t80 68.52 -61.69 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.127 . . . . 1.0 111.003 179.989 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.425 ' N ' ' O ' ' A' ' 5' ' ' ASN . 0.0 OUTLIER -139.09 164.8 28.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 1.0 110.296 -179.975 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -154.14 -53.07 0.1 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.095 . . . . 1.0 109.31 179.985 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 19.9 mm100 64.41 137.53 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.486 1.116 . . . . 1.0 110.3 179.968 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 1.8 tmt_? -60.67 -63.36 1.32 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 1.0 110.297 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 2.7 mtmp? -150.51 -54.56 0.15 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 1.0 109.312 179.958 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 2.5 m -64.59 93.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.112 . . . . 1.0 110.44 179.969 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 17.2 m -63.78 171.39 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 1.0 109.327 179.993 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 6.1 pttp -128.71 136.02 50.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.127 . . . . 1.0 109.308 -179.993 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 54.0 t -85.46 113.12 21.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 1.0 108.31 179.994 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.44 9.58 17.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.133 . . . . 1.0 111.014 -179.997 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 1.4 t30 -98.77 -41.87 7.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.097 . . . . 1.0 109.305 179.991 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 21.2 p -108.93 -39.55 5.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.133 . . . . 1.0 108.285 -179.987 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.95 26.8 6.9 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.523 1.139 . . . . 1.0 111.032 -179.953 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -114.06 139.28 49.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 0.767 . . . . 1.0 109.283 -179.992 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.7 pt-20 -83.79 144.36 29.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 1.0 110.311 -179.983 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 121.72 3.99 9.85 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.526 1.141 . . . . 1.0 110.998 179.952 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 30.9 p-80 -174.48 174.02 2.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 0.746 . . . . 1.0 109.573 179.988 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 29.8 pt -113.39 168.92 5.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 1.0 109.275 179.994 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.63 -33.95 74.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 1.0 109.33 179.958 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 7.9 tptm -68.12 -19.31 64.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.581 1.176 . . . . 1.0 109.314 179.986 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -107.6 15.8 24.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 1.0 109.322 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 10.2 t -88.88 116.16 26.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 1.0 108.283 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 8.3 ptm180 -82.15 2.11 33.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 1.0 110.307 179.958 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -126.96 91.38 47.13 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 1.0 109.335 -179.994 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -60.03 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.481 1.779 . . . . 1.0 111.016 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 47.4 mtp85 51.53 85.81 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.565 1.165 . . . . 1.0 110.336 -179.986 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -171.51 72.48 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 1.0 109.309 -179.956 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 2.7 ptmm? -53.83 170.88 0.11 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 1.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 117.23 -176.53 16.23 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.46 1.1 . . . . 1.0 111.027 -179.993 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.542 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 25.1 t -80.44 114.77 19.57 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 108.326 -0.99 . . . . 1.0 108.326 179.983 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -91.09 14.28 14.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 1.0 108.022 -179.991 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.443 ' NZ ' ' SG ' ' A' ' 49' ' ' CYS . 16.8 ttpt -104.28 -44.02 5.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.12 . . . . 1.0 109.328 179.978 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 13.0 p -108.06 -24.78 11.43 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 1.0 108.306 179.947 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 98.84 -9.95 62.13 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.528 1.143 . . . . 1.0 110.993 -179.989 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -61.3 107.11 0.71 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 0.752 . . . . 1.0 109.266 -179.975 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -79.58 86.77 5.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 1.0 110.276 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 178.57 -57.21 0.09 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.565 1.166 . . . . 1.0 110.994 -179.99 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.542 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 4.3 p-80 -90.25 158.78 17.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 0.747 . . . . 1.0 109.65 179.977 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.417 ' O ' ' N ' ' A' ' 49' ' ' CYS . 4.2 mt-30 -103.3 170.9 7.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 1.0 110.266 -179.967 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 46' ' ' MET . . . . . 0.446 ' SD ' ' N ' ' A' ' 47' ' ' LYS . 0.0 OUTLIER -58.11 -40.99 82.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 1.0 110.978 -179.978 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . 0.446 ' N ' ' SD ' ' A' ' 46' ' ' MET . 4.3 tmtm? -67.1 -19.98 65.72 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 1.0 109.294 -179.984 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.55 15.24 16.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 1.0 109.287 -179.98 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.443 ' SG ' ' NZ ' ' A' ' 38' ' ' LYS . 37.0 t -74.49 -103.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.441 1.088 . . . . 1.0 108.309 -179.996 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 50' ' ' THR . . . . . 0.43 ' N ' ' SG ' ' A' ' 49' ' ' CYS . 2.9 m 71.49 4.02 4.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 1.0 110.364 179.994 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -115.74 65.47 0.7 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.125 . . . . 1.0 110.327 179.988 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . 0.404 ' O ' ' N ' ' A' ' 54' ' ' ALA . 1.2 ptt180 -64.68 -32.65 74.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 1.0 110.306 -179.983 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . 0.425 ' O ' ' CB ' ' A' ' 54' ' ' ALA . 4.1 tp-100 69.23 -63.66 0.36 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 1.0 110.319 -179.989 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . 0.425 ' CB ' ' O ' ' A' ' 53' ' ' GLN . . . 78.23 -65.55 0.24 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.107 . . . . 1.0 109.344 180.0 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 53.0 p-10 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 1.0 109.294 179.997 . . . . . . . . 0 0 . 1 . 027 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 027 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 028 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.575 0.226 . . . . 1.0 111.019 . . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.2 pt20 -50.94 -39.36 54.64 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.448 1.093 . . . . 1.0 110.313 -179.986 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 13.5 mtpt 66.4 75.56 0.33 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 1.0 109.288 179.96 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -161.03 -165.94 18.77 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.525 1.14 . . . . 1.0 110.961 -179.981 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 10.3 t30 62.72 132.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 0.775 . . . . 1.0 109.331 -179.997 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 37.1 t80 -150.1 95.79 2.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 1.0 110.975 -179.975 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 2.2 tpt180 71.52 -59.85 0.54 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 1.128 . . . . 1.0 110.262 179.965 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 79.4 m-20 -61.3 110.62 1.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.147 . . . . 1.0 109.312 -179.97 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -167.27 -42.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.103 . . . . 1.0 110.269 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.462 ' O ' ' CG ' ' A' ' 11' ' ' LYS . 0.0 OUTLIER 170.58 -38.98 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.15 . . . . 1.0 110.293 179.996 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.462 ' CG ' ' O ' ' A' ' 10' ' ' ARG . 7.2 ptpp? 49.83 -177.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 1.0 109.299 -179.992 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.407 ' OG1' ' N ' ' A' ' 13' ' ' VAL . 13.4 t 38.81 -150.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 1.0 110.404 179.994 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.454 ' CG2' HG22 ' A' ' 24' ' ' ILE . 24.6 m -123.7 160.02 27.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.135 . . . . 1.0 109.278 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . 0.446 ' HE2' ' CZ ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -130.73 130.3 43.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.546 1.154 . . . . 1.0 109.266 -179.947 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 23' ' ' HIS . 45.4 t -69.04 111.26 4.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.1 . . . . 1.0 108.287 179.981 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -86.44 7.74 24.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 1.0 110.973 -179.996 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 51.8 t30 -95.87 -44.87 7.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.433 1.083 . . . . 1.0 109.328 179.955 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 23.5 p -106.28 -37.7 6.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 1.0 108.262 -179.982 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 111.42 -5.67 28.26 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.477 1.111 . . . . 1.0 111.017 -179.963 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -72.48 131.31 42.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 0.766 . . . . 1.0 109.299 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 17.2 pt-20 -87.0 131.58 34.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 1.0 110.308 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 138.53 -46.09 1.0 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.521 1.138 . . . . 1.0 110.992 -179.983 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.458 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 45.8 p-80 -117.02 164.26 14.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.445 0.732 . . . . 1.0 109.586 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.454 HG22 ' CG2' ' A' ' 13' ' ' VAL . 30.5 pt -98.15 165.04 2.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 1.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.35 -40.76 83.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 1.0 109.308 179.99 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.403 ' NZ ' ' OD1' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -64.89 -19.06 65.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.473 1.108 . . . . 1.0 109.277 -179.994 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.403 ' OD1' ' NZ ' ' A' ' 26' ' ' LYS . 24.6 m-20 -109.72 15.86 22.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 1.0 109.279 -179.99 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.458 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 27.7 t -70.72 112.96 7.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.154 . . . . 1.0 108.342 179.948 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . 0.405 ' O ' ' N ' ' A' ' 31' ' ' PRO . 5.9 mtp180 -81.43 0.08 39.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 1.0 110.309 -179.976 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -39.6 99.95 0.2 Allowed Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 1.0 109.268 -179.983 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . 0.405 ' N ' ' O ' ' A' ' 29' ' ' ARG . 18.4 Cg_endo -74.97 -49.98 0.14 Allowed 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.489 1.784 . . . . 1.0 111.017 179.974 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -140.53 163.15 33.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 1.0 110.292 -179.99 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.93 -59.78 1.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 1.0 109.323 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -40.49 118.28 0.92 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.457 1.098 . . . . 1.0 109.331 179.979 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 124.51 118.28 2.32 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.52 1.137 . . . . 1.0 111.046 -179.977 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . 0.534 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 29.2 t -53.28 116.11 2.25 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 108.289 -1.004 . . . . 1.0 108.289 -179.966 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 10.8 m95 -90.92 14.1 14.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 1.0 107.977 -179.997 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.32 -44.02 5.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 1.0 109.29 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 6.0 p -108.21 -26.13 10.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 1.0 108.276 -179.997 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 93.35 10.15 59.69 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.497 1.123 . . . . 1.0 111.028 -179.999 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 4.9 tmtp? -83.85 136.94 33.92 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 0.76 . . . . 1.0 109.279 -179.986 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . 0.441 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 7.2 pt-20 -90.21 111.26 22.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 1.143 . . . . 1.0 110.283 -179.987 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 155.07 -55.52 0.41 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.535 1.147 . . . . 1.0 110.967 179.993 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.561 ' CD2' ' HA ' ' A' ' 49' ' ' CYS . 17.4 p-80 -105.74 169.7 8.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 0.758 . . . . 1.0 109.606 -179.985 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 7.7 pt20 -118.74 177.23 4.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 1.0 110.333 179.987 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -54.21 -51.99 62.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 1.0 111.012 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 25.9 tptt -59.43 -19.86 50.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 1.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -122.63 38.49 4.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 1.0 109.323 179.992 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.561 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 53.8 t -82.07 109.5 16.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.459 1.1 . . . . 1.0 108.301 -179.989 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 8.6 t -86.32 3.47 43.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 1.0 110.392 -179.984 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER 178.31 127.62 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.153 . . . . 1.0 110.292 -179.994 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . 0.482 ' CZ ' ' NE2' ' A' ' 53' ' ' GLN . 19.6 ttt85 -99.6 97.85 8.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 1.0 110.313 179.977 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . 0.482 ' NE2' ' CZ ' ' A' ' 52' ' ' ARG . 1.8 pt20 38.51 -97.22 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.464 1.102 . . . . 1.0 110.314 -179.989 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . 0.438 ' N ' ' O ' ' A' ' 52' ' ' ARG . . . 68.59 -68.43 0.18 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 1.106 . . . . 1.0 109.334 179.981 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . 0.404 ' N ' ' O ' ' A' ' 53' ' ' GLN . 2.5 p-10 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.452 1.095 . . . . 1.0 109.289 -179.994 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 028 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 029 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.55 0.214 . . . . 1.0 111.043 . . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -173.15 57.79 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 1.0 110.323 -179.986 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.57 167.63 6.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 1.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -50.67 179.74 0.03 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.542 1.151 . . . . 1.0 111.024 -179.987 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 2.1 p30 -169.34 -51.59 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 0.77 . . . . 1.0 109.31 -179.999 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -165.25 163.91 20.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 1.0 111.023 179.984 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.401 ' HG3' ' N ' ' A' ' 8' ' ' ASN . 0.5 OUTLIER 40.38 -161.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 1.0 110.271 -179.989 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . 0.401 ' N ' ' HG3' ' A' ' 7' ' ' ARG . 26.7 m-20 -170.24 -58.94 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 1.0 109.345 -179.952 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.457 ' HB3' ' CG1' ' A' ' 13' ' ' VAL . 60.7 tp60 -49.01 118.21 2.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 1.0 110.278 179.956 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -56.03 -59.42 4.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.085 . . . . 1.0 110.301 179.988 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.89 176.16 9.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.105 . . . . 1.0 109.32 179.964 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 5.1 t -59.04 148.27 31.57 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 1.0 110.361 -179.968 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.459 ' CG2' HG21 ' A' ' 24' ' ' ILE . 6.2 m -103.8 165.25 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 1.0 109.237 -179.979 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.91 128.08 45.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 1.0 109.317 179.959 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 48.7 t -80.37 112.99 18.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 1.0 108.352 179.98 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -86.15 11.61 11.52 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.456 1.097 . . . . 1.0 111.009 179.997 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 50.5 t-20 -101.12 -40.7 7.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 1.0 109.31 179.994 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 21.0 p -110.62 -39.9 4.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 1.0 108.313 -179.984 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 103.76 25.78 7.08 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.533 1.146 . . . . 1.0 110.981 179.982 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.1 mtmm -106.94 135.44 48.5 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 0.777 . . . . 1.0 109.284 179.975 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -85.4 120.74 27.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 1.0 110.317 179.988 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 155.23 -55.62 0.41 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.479 1.112 . . . . 1.0 111.019 -179.983 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.512 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 47.3 p-80 -112.53 164.48 13.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 0.756 . . . . 1.0 109.645 179.967 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.459 HG21 ' CG2' ' A' ' 13' ' ' VAL . 18.8 pt -94.07 158.67 2.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 1.0 109.31 -179.987 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.51 -37.87 76.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 1.0 109.277 -179.973 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.8 ttpt -63.5 -18.89 64.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 1.0 109.272 -179.959 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -120.4 31.06 6.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 1.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.512 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 52.9 t -78.41 113.1 16.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.538 1.149 . . . . 1.0 108.339 179.972 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 37.5 mtm180 -84.43 8.83 15.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 1.0 110.302 -180.0 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . 0.456 ' CB ' ' SG ' ' A' ' 28' ' ' CYS . . . -40.49 153.6 0.21 Allowed Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 1.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -16.03 20.39 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.524 1.802 . . . . 1.0 110.984 -179.994 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -42.76 160.49 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.137 . . . . 1.0 110.308 179.986 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.5 mmmt -152.92 -165.27 2.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 1.0 109.285 179.985 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 2.7 mtpt 74.81 -63.27 0.43 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 1.0 109.26 179.985 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 79.85 -150.81 33.04 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.481 1.113 . . . . 1.0 111.007 -179.973 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.1 t -69.95 114.75 8.42 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.255 -1.017 . . . . 1.0 108.255 -179.974 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.5 OUTLIER -91.1 14.43 14.13 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 1.0 108.021 179.942 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.408 ' NZ ' ' HG3' ' A' ' 52' ' ' ARG . 1.2 tttp -104.78 -44.04 4.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 1.0 109.322 179.982 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.413 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 16.7 p -108.12 -24.11 11.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 1.0 108.297 179.994 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.57 -4.92 69.87 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.493 1.121 . . . . 1.0 111.0 179.983 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -86.01 139.81 30.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.554 0.796 . . . . 1.0 109.346 179.963 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 12.8 pt-20 -97.91 160.94 13.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 1.0 110.28 -179.975 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 100.44 -6.56 57.7 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.52 1.137 . . . . 1.0 110.986 179.967 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.43 ' CD2' ' N ' ' A' ' 45' ' ' GLN . 6.8 p-80 -151.64 -173.11 4.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 0.761 . . . . 1.0 109.603 179.993 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.45 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.2 OUTLIER -168.13 -170.77 1.37 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 1.0 110.285 -179.963 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' A' A ' 46' ' ' MET . . . . . 0.411 ' HA ' ' CB ' ' A' ' 49' ' ' CYS . 2.5 ptt? -46.35 -42.84 15.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 1.0 111.018 179.952 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 46' ' ' MET . 1.9 tmtm? -40.27 -40.89 1.23 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 1.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -142.63 42.3 1.6 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 1.0 109.313 -179.967 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.45 ' N ' ' O ' ' A' ' 45' ' ' GLN . 45.4 t -80.78 108.61 14.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 1.0 108.305 179.99 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 9.0 t -71.45 -5.25 31.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 1.0 110.383 179.992 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -113.1 79.57 1.25 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 1.0 110.315 -179.986 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . 0.408 ' HG3' ' NZ ' ' A' ' 38' ' ' LYS . 1.4 ttm-85 -121.03 111.69 17.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 1.0 110.271 -179.991 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 14.1 mm100 -96.93 67.58 2.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 1.0 110.323 179.978 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -121.85 -61.17 1.53 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 1.0 109.268 -179.992 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.3 p-10 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 1.0 109.331 -179.961 . . . . . . . . 0 0 . 1 . 029 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 029 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 030 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.463 0.173 . . . . 1.0 111.013 . . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.07 170.74 1.49 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 1.0 110.281 179.99 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -61.34 -64.48 0.93 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 1.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -65.41 99.59 0.4 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.469 1.106 . . . . 1.0 111.012 179.981 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 1.8 t-20 -116.67 140.33 49.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 0.757 . . . . 1.0 109.315 179.968 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.7 p90 -153.25 45.95 0.66 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 1.0 111.003 -179.999 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -176.05 146.04 0.67 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 1.0 110.297 179.966 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 1.8 t-20 177.59 128.68 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 1.0 109.257 179.984 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 11.8 tp60 75.96 -56.51 0.59 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.545 1.153 . . . . 1.0 110.289 179.99 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -174.65 95.04 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 1.0 110.293 179.987 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.505 ' CG ' ' N ' ' A' ' 12' ' ' THR . 0.0 OUTLIER 44.36 -167.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 1.0 109.275 179.995 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.505 ' N ' ' CG ' ' A' ' 11' ' ' LYS . 18.9 p 46.15 -169.67 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.574 1.171 . . . . 1.0 110.397 -179.993 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 35.0 m -148.7 171.8 2.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 1.0 109.314 -179.978 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -138.25 142.22 39.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 1.0 109.298 179.968 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.444 ' N ' ' O ' ' A' ' 23' ' ' HIS . 50.4 t -84.01 112.45 20.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 1.0 108.319 179.978 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.88 14.14 6.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 1.0 110.997 179.987 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 59.3 t30 -104.47 -42.35 5.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 1.0 109.273 -179.961 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 23.5 p -109.88 -37.65 5.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 1.0 108.289 -179.977 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 101.42 26.96 7.46 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.536 1.147 . . . . 1.0 111.014 -179.982 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.87 128.32 53.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 0.765 . . . . 1.0 109.322 179.95 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -76.4 137.12 39.55 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.508 1.13 . . . . 1.0 110.305 179.985 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 131.14 -41.79 1.47 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.482 1.114 . . . . 1.0 110.998 179.947 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.444 ' O ' ' N ' ' A' ' 15' ' ' CYS . 33.9 p-80 -125.43 167.03 15.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 0.784 . . . . 1.0 109.624 179.963 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 33.1 pt -105.15 168.7 2.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 1.0 109.245 -179.965 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.37 -39.24 86.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 1.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.1 ttpp -66.64 -18.6 65.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 1.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.7 t30 -110.97 18.6 19.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 1.0 109.286 -179.938 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 36.4 t -79.59 111.75 16.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 1.0 108.313 -179.983 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . 0.417 ' O ' ' C ' ' A' ' 30' ' ' ALA . 6.2 ptp180 -85.36 -2.72 58.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 1.0 110.285 -179.973 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . 0.417 ' C ' ' O ' ' A' ' 29' ' ' ARG . . . -39.5 99.98 0.21 Allowed Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 1.0 109.27 -179.988 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . 0.412 ' N ' ' O ' ' A' ' 29' ' ' ARG . 18.4 Cg_endo -75.05 70.59 5.29 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.498 1.789 . . . . 1.0 110.978 179.977 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 6.1 ptm180 -133.24 -45.85 0.84 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.546 1.154 . . . . 1.0 110.307 179.962 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -167.75 169.21 11.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.15 . . . . 1.0 109.314 -179.984 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -169.05 -73.21 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 1.0 109.313 179.99 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -148.4 -176.94 22.27 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.524 1.14 . . . . 1.0 110.976 -179.989 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 24.6 t -89.61 114.69 26.31 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.302 -0.999 . . . . 1.0 108.302 -179.989 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -91.02 14.21 14.59 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.024 -1.102 . . . . 1.0 108.024 179.987 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.466 ' HD2' ' CD ' ' A' ' 52' ' ' ARG . 7.9 tttm -104.6 -44.05 4.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 1.0 109.28 179.996 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.563 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 15.4 p -108.3 -21.84 12.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 1.0 108.291 -179.982 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.45 4.75 67.83 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.462 1.102 . . . . 1.0 111.008 -179.956 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.569 ' HB2' ' CE1' ' A' ' 44' ' ' HIS . 0.0 OUTLIER -76.79 99.34 5.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 0.8 . . . . 1.0 109.324 -179.992 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . 0.489 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 5.1 pt-20 -76.12 87.29 3.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.104 . . . . 1.0 110.335 179.973 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 170.31 -35.12 0.17 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.505 1.128 . . . . 1.0 111.033 179.963 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 0.569 ' CE1' ' HB2' ' A' ' 41' ' ' LYS . 0.8 OUTLIER -114.02 161.09 18.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 0.739 . . . . 1.0 109.655 179.955 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.9 OUTLIER -119.11 -175.21 2.87 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 1.144 . . . . 1.0 110.293 179.981 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -56.19 -39.66 72.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.148 . . . . 1.0 110.98 -179.984 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 1.8 ttmt -64.29 -27.74 69.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 1.0 109.301 -179.969 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -112.11 17.26 19.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 1.0 109.334 179.961 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.445 ' N ' ' O ' ' A' ' 45' ' ' GLN . 49.5 t -90.31 109.66 20.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 1.0 108.291 179.999 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 24.0 m -70.27 -6.05 32.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.127 . . . . 1.0 110.389 179.995 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 51' ' ' GLU . . . . . 0.441 ' OE2' ' NZ ' ' A' ' 38' ' ' LYS . 7.1 pt-20 -122.0 32.28 5.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 1.0 110.296 -179.993 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . 0.466 ' CD ' ' HD2' ' A' ' 38' ' ' LYS . 2.6 ttt180 -173.36 130.53 0.46 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 1.0 110.303 179.969 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 7.8 pt20 -173.14 62.69 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 1.148 . . . . 1.0 110.285 179.972 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -175.71 173.94 2.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 1.0 109.282 -179.989 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 1.0 109.273 179.978 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 030 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.682 HG21 HG23 ' A' ' 24' ' ' ILE . 15.6 m . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.29 -0.633 . . . . 1.0 109.29 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' LYS . . . . . 0.56 ' HD2' ' CD1' ' A' ' 16' ' ' PHE . 0.0 OUTLIER -147.86 143.5 27.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 1.0 109.33 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.477 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 52.9 t -86.17 114.68 23.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 1.0 108.293 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.56 ' CD1' ' HD2' ' A' ' 14' ' ' LYS . 40.8 m-85 -86.19 11.7 11.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 1.0 111.033 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 4.7 t30 -102.64 -43.11 5.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.122 . . . . 1.0 109.321 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 15.2 p -107.39 -38.29 5.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.15 . . . . 1.0 108.295 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 101.1 25.15 8.52 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.461 1.1 . . . . 1.0 110.993 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -102.39 122.42 44.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 0.772 . . . . 1.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -72.51 131.27 42.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 1.0 110.292 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 136.32 -45.03 1.11 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.499 1.124 . . . . 1.0 110.986 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.477 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 37.2 p-80 -118.75 176.09 5.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 0.741 . . . . 1.0 109.599 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.682 HG23 HG21 ' A' ' 13' ' ' VAL . 22.6 pt -115.13 169.11 6.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.453 1.096 . . . . 1.0 109.323 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.96 -35.79 79.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 1.0 109.331 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 tppp? -68.28 -19.27 64.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.156 . . . . 1.0 109.278 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -109.96 15.8 22.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.116 . . . . 1.0 109.271 -179.929 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.6 t . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 1.0 108.29 -179.978 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.0 t . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 108.286 -1.005 . . . . 1.0 108.286 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 10.5 m95 -91.22 14.74 13.49 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.993 -1.114 . . . . 1.0 107.993 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.3 tttt -106.38 -44.14 4.6 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 1.143 . . . . 1.0 109.316 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.503 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 25.5 p -108.23 -23.18 12.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 1.0 108.268 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 99.84 -12.31 60.89 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.542 1.152 . . . . 1.0 111.005 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -56.09 101.11 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 0.781 . . . . 1.0 109.298 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -76.43 66.9 2.55 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.494 1.122 . . . . 1.0 110.328 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -170.29 -60.63 0.04 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.536 1.148 . . . . 1.0 111.027 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.503 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 0.9 OUTLIER -84.86 165.96 17.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 0.778 . . . . 1.0 109.583 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 49' ' ' CYS . 44.0 mm-40 -121.95 -178.74 3.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 1.0 110.282 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.9 tpt -60.11 -38.94 84.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 1.0 111.027 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 36.3 tttt -65.31 -20.31 66.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 1.0 109.294 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -121.13 16.75 11.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 1.0 109.32 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 45' ' ' GLN . 46.6 t . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.134 . . . . 1.0 108.29 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.687 HG21 HG23 ' A' ' 24' ' ' ILE . 12.8 m . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.342 -0.614 . . . . 1.0 109.342 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 14.6 ptpt -115.53 132.32 56.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 1.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 48.8 t -80.39 110.71 16.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 1.0 108.277 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.47 8.59 21.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 1.124 . . . . 1.0 111.035 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 22.7 t-20 -97.19 -42.72 7.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.087 . . . . 1.0 109.297 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 25.7 p -108.17 -39.16 5.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 1.0 108.328 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 103.98 28.04 6.04 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.511 1.132 . . . . 1.0 111.013 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -117.88 137.84 52.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 0.74 . . . . 1.0 109.348 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -84.6 139.9 31.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.153 . . . . 1.0 110.316 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 136.11 -17.32 3.85 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.53 1.143 . . . . 1.0 110.993 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 56.6 p-80 -155.07 173.44 16.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 0.774 . . . . 1.0 109.601 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.687 HG23 HG21 ' A' ' 13' ' ' VAL . 39.8 pt -102.52 164.08 3.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.562 1.164 . . . . 1.0 109.332 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.68 -43.16 84.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 1.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 27.2 ttpt -62.44 -18.61 62.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 1.0 109.312 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -116.32 32.07 6.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 1.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 46.3 t . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 1.0 108.345 179.984 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.3 t . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 108.291 -1.003 . . . . 1.0 108.291 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 1.5 t90 -91.17 14.5 14.07 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.57 1.169 . . . . 1.0 107.98 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 11.2 tttt -105.64 -43.94 4.8 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.509 1.13 . . . . 1.0 109.3 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.416 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 24.8 p -108.09 -24.68 11.46 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 1.0 108.261 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.03 12.86 55.98 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.514 1.134 . . . . 1.0 110.983 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.5 tttp -100.47 119.49 38.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 0.765 . . . . 1.0 109.298 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 6.7 pt-20 -82.94 135.04 35.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 1.0 110.323 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 125.03 -14.87 7.43 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.527 1.142 . . . . 1.0 110.977 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.416 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 5.3 p80 -146.9 -176.64 5.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 1.0 109.596 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -159.63 -167.3 1.97 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 1.0 110.292 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 46' ' ' MET . . . . . 0.416 ' C ' ' N ' ' A' ' 48' ' ' ASP . 0.0 OUTLIER -49.84 -36.95 28.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 1.0 111.003 179.958 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 47' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 46' ' ' MET . 8.3 tttt -39.79 -30.89 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 1.0 109.286 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 48' ' ' ASP . . . . . 0.416 ' N ' ' C ' ' A' ' 46' ' ' MET . 6.6 t0 -155.14 45.14 0.49 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 1.0 109.285 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.412 ' CB ' ' HA ' ' A' ' 46' ' ' MET . 49.2 t . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 1.0 108.281 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 4.3 m . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.32 -0.622 . . . . 1.0 109.32 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -134.87 144.33 47.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 1.0 109.279 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.43 ' N ' ' O ' ' A' ' 23' ' ' HIS . 50.9 t -82.58 118.61 23.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 1.0 108.316 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -88.81 7.78 32.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 1.0 111.014 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 17.1 t-20 -97.83 -42.26 7.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 1.0 109.317 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 14.6 p -108.68 -34.32 6.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 1.0 108.301 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.86 13.65 39.48 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.465 1.103 . . . . 1.0 111.059 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.11 131.37 37.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.763 . . . . 1.0 109.251 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -79.64 133.13 36.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 1.0 110.302 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 139.3 -45.92 0.99 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.553 1.158 . . . . 1.0 110.956 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.43 ' O ' ' N ' ' A' ' 15' ' ' CYS . 41.4 p-80 -120.99 176.12 5.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 0.768 . . . . 1.0 109.586 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.417 ' CG1' ' HB2' ' A' ' 27' ' ' ASN . 28.3 pt -111.12 164.8 6.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 1.0 109.338 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.73 -42.18 83.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 1.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.06 -18.79 63.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 1.0 109.275 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.417 ' HB2' ' CG1' ' A' ' 24' ' ' ILE . 0.2 OUTLIER -112.03 21.98 15.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.541 1.151 . . . . 1.0 109.296 179.969 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 34.1 t . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 1.0 108.332 179.964 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 31.3 t . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 108.28 -1.007 . . . . 1.0 108.28 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -91.15 14.42 14.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 1.0 108.012 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.24 -43.91 4.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 1.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 24.2 p -107.99 -25.01 11.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 1.0 108.31 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 95.13 -5.28 68.25 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.483 1.114 . . . . 1.0 110.998 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.3 mptt -83.01 151.56 25.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 0.792 . . . . 1.0 109.28 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 4.0 pt-20 -106.11 160.87 14.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 1.0 110.297 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 87.92 18.61 55.82 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.559 1.162 . . . . 1.0 110.978 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 44' ' ' HIS . . . . . . . . . . . . . 1.1 p-80 -176.57 168.07 2.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 0.759 . . . . 1.0 109.592 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 3.6 mt-30 -153.22 -175.51 5.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 1.0 110.329 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 46' ' ' MET . . . . . 0.447 ' C ' ' N ' ' A' ' 48' ' ' ASP . 3.0 ppp? -50.41 -40.96 51.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.102 . . . . 1.0 110.986 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -40.02 -30.25 0.09 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.134 . . . . 1.0 109.333 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 48' ' ' ASP . . . . . 0.447 ' N ' ' C ' ' A' ' 46' ' ' MET . 4.2 t70 -156.21 40.05 0.36 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.568 1.168 . . . . 1.0 109.261 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 45' ' ' GLN . 34.7 t . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 1.0 108.278 179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 6.4 m . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.302 -0.629 . . . . 1.0 109.302 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 14' ' ' LYS . . . . . 0.525 ' HE3' ' CZ ' ' A' ' 16' ' ' PHE . 24.9 pttt -121.89 133.83 54.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 1.0 109.301 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.7 t -85.12 114.4 22.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 1.0 108.33 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.525 ' CZ ' ' HE3' ' A' ' 14' ' ' LYS . 0.1 OUTLIER -87.63 7.78 28.29 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.493 1.12 . . . . 1.0 110.951 -179.965 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 19.9 t-20 -96.55 -40.83 8.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.137 . . . . 1.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 22.1 p -110.04 -38.78 5.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.12 . . . . 1.0 108.329 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 100.81 27.49 7.45 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.53 1.144 . . . . 1.0 111.005 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.94 139.52 50.16 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 0.755 . . . . 1.0 109.309 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -83.21 146.89 28.34 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.133 . . . . 1.0 110.335 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 120.54 3.77 11.16 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.425 1.078 . . . . 1.0 111.004 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 32.0 p-80 -175.08 -179.94 1.46 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 0.756 . . . . 1.0 109.633 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 27.7 pt -120.36 168.92 12.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 1.0 109.335 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.92 -37.24 76.2 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 1.0 109.284 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.9 tttp -67.97 -19.8 64.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.127 . . . . 1.0 109.265 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -108.54 15.9 23.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.103 . . . . 1.0 109.284 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.7 t . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 1.0 108.298 179.966 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 26.4 t . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 108.278 -1.008 . . . . 1.0 108.278 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -91.08 14.48 13.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 1.0 108.0 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.464 ' HD3' ' CE ' ' A' ' 46' ' ' MET . 4.8 tptt -104.8 -43.88 4.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 1.0 109.328 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.459 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 16.6 p -108.16 -24.45 11.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 1.0 108.265 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 92.81 3.26 66.27 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.456 1.097 . . . . 1.0 110.988 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.9 mmtp -90.38 140.59 29.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 0.776 . . . . 1.0 109.272 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 4.6 pt-20 -102.57 146.52 28.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 1.0 110.252 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 105.95 16.49 15.18 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.498 1.124 . . . . 1.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.472 ' C ' ' CD2' ' A' ' 44' ' ' HIS . 0.6 OUTLIER -168.21 162.85 13.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 0.793 . . . . 1.0 109.618 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 9.7 pt20 -128.22 -174.77 3.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 1.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 46' ' ' MET . . . . . 0.464 ' CE ' ' HD3' ' A' ' 38' ' ' LYS . 28.4 tpp -59.91 -37.21 78.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.1 . . . . 1.0 111.018 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 4.4 tptt -64.2 -20.8 66.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 1.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -123.13 16.23 9.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 1.0 109.335 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 45' ' ' GLN . 48.9 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 1.0 108.291 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.408 ' HB ' HG23 ' A' ' 24' ' ' ILE . 9.8 m . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.285 -0.635 . . . . 1.0 109.285 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.47 126.24 46.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 1.0 109.26 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.58 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 50.7 t -79.43 111.06 15.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 1.0 108.29 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -82.46 7.78 13.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 1.0 111.017 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -97.86 -56.98 2.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 1.0 109.328 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 20.7 p -93.48 -32.86 14.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 1.0 108.304 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 95.11 25.59 14.07 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.513 1.133 . . . . 1.0 110.984 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.7 mtpt -114.67 135.71 53.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.435 0.726 . . . . 1.0 109.265 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.4 pm0 -80.79 147.86 30.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 1.0 110.339 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 122.13 -4.5 10.46 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.476 1.11 . . . . 1.0 110.986 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.58 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 21.9 p-80 -165.71 156.69 13.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 0.773 . . . . 1.0 109.555 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.465 HG13 ' CB ' ' A' ' 27' ' ' ASN . 9.7 pt -92.54 159.79 2.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 1.0 109.333 179.941 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.47 -38.64 87.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 1.0 109.295 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -66.37 -18.81 65.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 1.0 109.317 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.465 ' CB ' HG13 ' A' ' 24' ' ' ILE . 6.8 t-20 -118.67 22.2 12.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 1.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.498 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 36.9 t . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 1.0 108.244 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.0 t . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 108.329 -0.989 . . . . 1.0 108.329 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.5 ' HA ' ' CE3' ' A' ' 37' ' ' TRP . 0.0 OUTLIER -91.19 14.27 14.74 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 1.0 107.995 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.02 -43.95 4.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 1.0 109.325 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.534 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 23.4 p -108.1 -25.31 11.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 1.0 108.279 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 90.88 19.09 44.74 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.511 1.132 . . . . 1.0 111.052 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 41' ' ' LYS . . . . . 0.558 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 0.0 OUTLIER -91.06 121.63 33.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 0.772 . . . . 1.0 109.298 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 42' ' ' GLU . . . . . 0.437 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 1.0 OUTLIER -86.13 95.9 9.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 1.0 110.333 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 162.65 -58.77 0.29 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.535 1.147 . . . . 1.0 110.97 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.558 ' CE1' ' HB3' ' A' ' 41' ' ' LYS . 9.4 p-80 -92.81 166.81 12.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 0.756 . . . . 1.0 109.617 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 5.5 mm100 -121.35 172.47 8.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 1.0 110.307 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 2.1 ttt -59.41 -40.6 87.21 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.509 1.131 . . . . 1.0 111.003 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.92 -19.67 65.95 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 1.0 109.334 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -120.27 18.06 12.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 1.0 109.299 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 45' ' ' GLN . 45.6 t . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 1.0 108.306 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 16.9 m . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.303 -0.628 . . . . 1.0 109.303 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.98 131.2 57.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.135 . . . . 1.0 109.277 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.42 ' N ' ' O ' ' A' ' 23' ' ' HIS . 42.4 t -75.4 113.72 13.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 1.0 108.309 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -86.82 10.57 15.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 1.0 110.981 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 13.4 t-20 -99.66 -41.56 7.26 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 1.0 109.319 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 22.8 p -110.09 -38.29 5.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 1.0 108.295 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.47 25.91 7.53 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.515 1.134 . . . . 1.0 111.02 -179.952 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.19 140.45 48.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 0.77 . . . . 1.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -82.17 145.13 30.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 1.0 110.285 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 123.87 0.44 9.07 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.51 1.132 . . . . 1.0 111.003 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.42 ' O ' ' N ' ' A' ' 15' ' ' CYS . 43.2 p-80 -175.13 171.01 3.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.433 0.726 . . . . 1.0 109.633 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 32.0 pt -106.5 167.82 3.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 1.0 109.298 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.66 -43.29 84.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 1.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 19.6 ttpp -64.77 -18.54 65.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 1.0 109.287 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.4 t30 -109.48 18.47 20.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 1.0 109.312 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.411 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 35.4 t . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 1.0 108.307 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.3 t . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 108.289 -1.004 . . . . 1.0 108.289 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 5.4 m0 -91.08 14.28 14.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 1.0 108.01 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -104.38 -43.99 5.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 1.0 109.347 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.479 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 15.8 p -108.03 -25.2 11.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 1.0 108.286 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 92.17 16.53 50.19 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.509 1.131 . . . . 1.0 110.996 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.41 123.6 42.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 0.776 . . . . 1.0 109.316 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -88.24 119.37 28.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 1.0 110.255 -179.936 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 144.88 -48.01 0.73 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.499 1.124 . . . . 1.0 110.991 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.479 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 17.0 p-80 -104.83 164.41 11.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 0.753 . . . . 1.0 109.605 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.436 ' O ' ' N ' ' A' ' 49' ' ' CYS . 3.1 mp0 -120.36 -174.75 2.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 1.0 110.284 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -59.91 -39.97 87.23 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 1.0 110.998 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 3.2 tttm -66.0 -19.14 65.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.55 1.156 . . . . 1.0 109.337 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 14.2 t70 -121.03 17.27 11.68 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.565 1.165 . . . . 1.0 109.276 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 45' ' ' GLN . 43.7 t . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 1.0 108.311 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.633 HG23 ' N ' ' A' ' 23' ' ' HIS . 17.3 m . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.285 -0.635 . . . . 1.0 109.285 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -128.25 128.29 44.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 1.0 109.321 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.409 ' SG ' ' NE2' ' A' ' 23' ' ' HIS . 53.3 t -85.19 110.86 19.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 1.0 108.304 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -85.5 11.52 10.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 1.0 110.986 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 5.8 t-20 -99.85 -45.45 5.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 1.0 109.322 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 20.8 p -107.1 -36.91 6.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 1.141 . . . . 1.0 108.29 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.62 24.93 7.94 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.533 1.145 . . . . 1.0 110.964 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.8 mttp -115.22 139.18 50.16 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.469 0.747 . . . . 1.0 109.312 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.8 pt-20 -81.03 157.68 25.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 1.0 110.322 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 108.03 3.81 33.77 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.514 1.134 . . . . 1.0 110.97 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.633 ' N ' HG23 ' A' ' 13' ' ' VAL . 33.5 p-80 -175.39 161.27 2.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 0.746 . . . . 1.0 109.631 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 42.3 pt -100.75 167.26 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 1.0 109.277 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.76 -41.86 91.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 1.0 109.341 179.943 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 11.0 tttm -62.48 -18.55 62.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 1.0 109.338 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -111.15 22.57 15.09 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.446 1.091 . . . . 1.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 29.6 t . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 1.0 108.255 -179.975 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.447 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 25.5 t . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 108.323 -0.992 . . . . 1.0 108.323 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -90.92 14.15 14.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 1.0 108.03 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -103.62 -43.72 5.29 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 1.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.484 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 10.3 p -108.13 -26.98 10.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 1.0 108.298 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.87 17.47 37.96 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.462 1.101 . . . . 1.0 111.014 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.23 112.24 24.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 0.786 . . . . 1.0 109.347 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -77.06 91.21 3.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 1.0 110.274 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 178.0 -62.38 0.09 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.488 1.117 . . . . 1.0 111.006 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.535 ' CD2' ' HA ' ' A' ' 49' ' ' CYS . 20.4 p-80 -89.5 162.0 15.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 0.778 . . . . 1.0 109.565 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 30.5 mt-30 -100.24 173.55 6.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 1.0 110.297 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 10.1 mtm -59.0 -41.32 87.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 1.0 110.984 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.15 -18.85 65.46 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.128 . . . . 1.0 109.291 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -115.21 19.22 15.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 1.0 109.289 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.535 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 53.5 t . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 1.0 108.336 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 29.5 m . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.295 -0.632 . . . . 1.0 109.295 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.17 142.12 51.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 1.0 109.289 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.574 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 45.4 t -74.14 115.63 13.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 1.0 108.31 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 22.2 t80 -87.51 12.59 11.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 1.0 110.961 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 47.0 t-20 -105.75 -46.86 4.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 1.158 . . . . 1.0 109.305 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 23.4 p -104.32 -29.77 10.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 1.0 108.334 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.79 -7.22 60.86 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.465 1.103 . . . . 1.0 111.014 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.35 121.8 19.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 0.777 . . . . 1.0 109.335 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.5 pt-20 -74.42 133.74 42.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 1.0 110.255 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 142.13 -48.04 0.8 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.554 1.159 . . . . 1.0 111.007 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.574 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 57.1 p-80 -115.74 178.29 4.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 0.753 . . . . 1.0 109.596 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.435 HG13 ' CB ' ' A' ' 27' ' ' ASN . 2.1 pt -107.16 159.49 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 1.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.06 -43.36 91.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.432 1.083 . . . . 1.0 109.302 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 tmmm? -61.18 -21.79 64.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 1.0 109.327 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.435 ' CB ' HG13 ' A' ' 24' ' ' ILE . 12.6 t30 -116.43 34.28 5.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 1.0 109.36 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 51.9 t . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.468 1.105 . . . . 1.0 108.267 -179.973 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.579 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 41.8 t . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 108.319 -0.993 . . . . 1.0 108.319 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 40.4 t-105 -90.78 13.62 15.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 1.0 107.988 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.05 -45.84 4.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 1.0 109.347 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.451 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 8.8 p -108.12 -24.86 11.38 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 1.0 108.288 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.61 16.14 53.09 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.485 1.116 . . . . 1.0 111.035 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.0 tmtt? -79.02 113.76 17.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 0.761 . . . . 1.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 42' ' ' GLU . . . . . 0.468 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 3.1 pt-20 -75.41 57.07 0.89 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 1.0 110.304 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -152.38 -77.37 0.02 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.508 1.13 . . . . 1.0 110.983 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.579 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 3.0 p-80 -75.55 158.65 32.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 0.744 . . . . 1.0 109.566 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 8.9 mt-30 -105.16 -179.78 4.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.115 . . . . 1.0 110.279 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 6.6 mtt -55.39 -47.94 75.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 1.0 110.95 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 12.1 tttm -62.64 -18.94 63.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 1.0 109.299 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 7.1 t70 -119.88 27.73 8.52 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 1.0 109.323 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.532 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 40.5 t . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 1.0 108.308 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 17.1 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.299 -0.63 . . . . 1.0 109.299 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -125.74 143.84 50.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 1.0 109.301 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.448 ' SG ' ' NE2' ' A' ' 23' ' ' HIS . 41.9 t -78.84 113.95 17.36 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.517 1.136 . . . . 1.0 108.28 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.05 6.95 26.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 1.0 111.024 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 61.4 t-20 -96.81 -45.74 6.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 1.0 109.304 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 17.6 p -103.61 -38.48 7.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 1.0 108.269 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 108.74 -3.18 32.15 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.469 1.106 . . . . 1.0 111.01 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.76 129.29 35.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 0.763 . . . . 1.0 109.282 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.6 133.55 35.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 1.0 110.289 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 141.25 -37.36 1.64 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.512 1.132 . . . . 1.0 110.995 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.448 ' NE2' ' SG ' ' A' ' 15' ' ' CYS . 38.8 p-80 -127.96 -177.48 4.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 0.773 . . . . 1.0 109.599 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.405 ' CG1' ' HB2' ' A' ' 27' ' ' ASN . 36.7 pt -115.73 163.99 12.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 1.0 109.311 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.24 -39.7 79.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 1.0 109.229 -179.905 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 11.4 ttmt -65.38 -18.7 65.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 1.0 109.236 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.405 ' HB2' ' CG1' ' A' ' 24' ' ' ILE . 0.5 OUTLIER -112.08 22.27 15.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 1.0 109.281 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 33.6 t . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 1.0 108.3 179.984 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 26.1 t . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 108.31 -0.996 . . . . 1.0 108.31 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 72.8 t-105 -91.02 14.25 14.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 1.0 108.039 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.38 -43.88 5.08 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.121 . . . . 1.0 109.327 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 17.0 p -108.11 -26.74 10.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 1.0 108.285 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 98.3 -7.19 61.88 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.494 1.121 . . . . 1.0 111.001 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.47 117.79 10.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 0.747 . . . . 1.0 109.263 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -83.37 96.25 8.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 1.0 110.287 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 175.64 -62.42 0.1 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.524 1.14 . . . . 1.0 110.976 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 44' ' ' HIS . . . . . . . . . . . . . 9.3 p-80 -92.54 155.69 17.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 0.77 . . . . 1.0 109.599 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 7.3 mm100 -91.42 172.75 8.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 1.0 110.33 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 46' ' ' MET . . . . . 0.414 ' HG3' ' N ' ' A' ' 47' ' ' LYS . 20.2 ptp -58.4 -38.0 76.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 1.0 110.962 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 47' ' ' LYS . . . . . 0.414 ' N ' ' HG3' ' A' ' 46' ' ' MET . 0.3 OUTLIER -67.07 -22.86 65.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 1.0 109.291 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 15.0 t70 -108.61 18.04 21.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.463 1.102 . . . . 1.0 109.335 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 49.1 t . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 1.0 108.282 179.998 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.794 ' CG2' HG23 ' A' ' 24' ' ' ILE . 11.7 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.256 -0.646 . . . . 1.0 109.256 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' LYS . . . . . 0.528 ' HE3' ' CZ ' ' A' ' 16' ' ' PHE . 5.6 pttt -112.21 144.95 40.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 1.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.3 t -86.08 114.75 23.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 1.0 108.312 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.528 ' CZ ' ' HE3' ' A' ' 14' ' ' LYS . 14.6 m-85 -85.08 12.76 7.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.12 . . . . 1.0 110.999 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' ASN . . . . . 0.466 ' HB2' ' CB ' ' A' ' 25' ' ' ALA . 44.1 t30 -101.69 -53.92 2.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 1.0 109.301 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 26.4 p -101.84 -23.72 14.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 1.0 108.349 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 93.81 -2.66 69.91 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.525 1.141 . . . . 1.0 110.983 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.74 136.5 37.42 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.466 0.745 . . . . 1.0 109.299 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -87.79 141.15 28.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 1.0 110.305 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 129.07 -18.56 5.56 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.435 1.085 . . . . 1.0 110.981 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 50.7 p-80 -148.76 178.41 8.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 0.743 . . . . 1.0 109.627 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.794 HG23 ' CG2' ' A' ' 13' ' ' VAL . 1.5 pt -114.12 169.66 5.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.125 . . . . 1.0 109.311 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.466 ' CB ' ' HB2' ' A' ' 17' ' ' ASN . . . -60.92 -42.11 97.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 1.0 109.292 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.92 -18.64 64.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 1.0 109.308 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 4.0 t30 -115.49 30.15 7.54 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 1.0 109.291 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.9 t . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 1.0 108.315 -179.996 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 46.2 t . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 108.272 -1.01 . . . . 1.0 108.272 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 3.6 t90 -91.15 14.31 14.56 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 107.985 -1.117 . . . . 1.0 107.985 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.3 ttmm -104.62 -43.91 5.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 1.0 109.275 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.401 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 15.5 p -108.12 -23.73 11.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.58 1.175 . . . . 1.0 108.306 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 88.88 7.4 70.89 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.444 1.09 . . . . 1.0 111.039 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.3 mmpt? -98.12 146.1 25.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.439 0.729 . . . . 1.0 109.297 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -96.34 161.92 13.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 1.0 110.255 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.85 -28.54 11.12 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.534 1.146 . . . . 1.0 110.958 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.436 ' CD2' ' N ' ' A' ' 45' ' ' GLN . 35.1 p-80 -134.59 -155.06 0.63 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 0.798 . . . . 1.0 109.556 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.45 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.1 OUTLIER 178.6 -176.89 0.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 1.0 110.303 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 46' ' ' MET . . . . . 0.427 ' O ' ' N ' ' A' ' 48' ' ' ASP . 1.9 ttp -50.51 -40.92 52.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 1.0 110.982 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 47' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -40.08 -30.22 0.09 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 1.0 109.303 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 48' ' ' ASP . . . . . 0.427 ' N ' ' O ' ' A' ' 46' ' ' MET . 37.4 m-20 -156.18 40.22 0.36 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 1.0 109.285 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.45 ' N ' ' O ' ' A' ' 45' ' ' GLN . 35.6 t . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.11 . . . . 1.0 108.259 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 30.4 m . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 109.293 -0.632 . . . . 1.0 109.293 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.69 142.39 50.21 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.525 1.141 . . . . 1.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.433 ' N ' ' O ' ' A' ' 23' ' ' HIS . 52.0 t -86.47 111.26 20.38 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 1.0 108.296 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.29 8.23 22.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 1.0 111.002 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' ASN . . . . . 0.45 ' HB2' ' HB1' ' A' ' 25' ' ' ALA . 63.0 t-20 -96.7 -42.22 8.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 1.0 109.279 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.7 p -108.47 -40.14 5.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 1.0 108.296 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 104.3 27.91 5.99 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.523 1.14 . . . . 1.0 111.01 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -113.12 133.36 55.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 0.775 . . . . 1.0 109.314 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -81.05 135.56 35.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 1.0 110.29 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 135.04 -12.27 4.44 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.513 1.133 . . . . 1.0 110.993 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.433 ' O ' ' N ' ' A' ' 15' ' ' CYS . 37.2 p-80 -159.82 176.09 12.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 0.747 . . . . 1.0 109.611 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 44.9 pt -111.09 166.66 5.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 1.0 109.303 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.45 ' HB1' ' HB2' ' A' ' 17' ' ' ASN . . . -58.04 -40.14 80.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 1.0 109.368 179.949 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.7 ttmm -65.33 -18.56 65.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 1.0 109.313 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -109.99 16.93 21.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.473 1.108 . . . . 1.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 20.2 t . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 1.0 108.273 -179.973 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 34.0 t . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 108.304 -0.998 . . . . 1.0 108.304 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -90.99 14.14 14.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 1.0 108.014 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 11.1 ttmt -103.72 -44.07 5.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 1.084 . . . . 1.0 109.312 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.627 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 9.1 p -107.96 -25.3 11.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 1.0 108.31 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 93.29 10.84 59.1 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.519 1.137 . . . . 1.0 110.975 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 14.6 mmmt -79.59 116.8 20.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 0.751 . . . . 1.0 109.339 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 42' ' ' GLU . . . . . 0.477 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 3.0 pt-20 -82.14 63.61 6.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 1.0 110.319 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -163.96 -70.62 0.02 OUTLIER Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.506 1.128 . . . . 1.0 110.975 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.627 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 10.0 p80 -81.62 -171.37 3.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.541 0.789 . . . . 1.0 109.58 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 19.0 mt-30 -163.63 -174.71 3.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 1.0 110.341 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 46' ' ' MET . . . . . 0.433 ' C ' ' N ' ' A' ' 48' ' ' ASP . 0.0 OUTLIER -50.52 -41.27 53.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.454 1.096 . . . . 1.0 110.981 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 47' ' ' LYS . . . . . 0.417 ' N ' ' SD ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -40.21 -30.06 0.09 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 1.0 109.318 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 48' ' ' ASP . . . . . 0.433 ' N ' ' C ' ' A' ' 46' ' ' MET . 15.7 t70 -156.06 40.73 0.38 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 1.0 109.247 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 45' ' ' GLN . 39.1 t . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.115 . . . . 1.0 108.309 179.948 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.632 HG21 HG23 ' A' ' 24' ' ' ILE . 8.9 m . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.282 -0.636 . . . . 1.0 109.282 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.6 pttp -145.11 134.84 23.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 1.0 109.314 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.586 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 41.6 t -79.91 117.3 20.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 1.0 108.27 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -83.29 9.65 10.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 1.0 110.973 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 29.0 t-20 -99.65 -50.77 3.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.145 . . . . 1.0 109.314 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' CYS . . . . . 0.441 ' SG ' ' CE1' ' A' ' 23' ' ' HIS . 4.1 p -97.99 -38.51 9.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 1.0 108.266 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 105.25 5.17 40.61 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.468 1.105 . . . . 1.0 111.022 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 70.3 mttt -79.32 163.14 25.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 0.769 . . . . 1.0 109.334 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -108.37 133.79 52.07 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 1.0 110.328 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 133.25 -43.27 1.29 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.519 1.137 . . . . 1.0 111.012 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.586 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 40.5 p-80 -118.66 169.62 9.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 0.766 . . . . 1.0 109.598 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.632 HG23 HG21 ' A' ' 13' ' ' VAL . 8.3 pt -110.09 169.15 3.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 1.0 109.26 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.92 -42.79 98.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 1.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.82 -18.49 62.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 1.0 109.321 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -117.86 32.65 6.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 1.0 109.242 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 43.4 t . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.506 1.129 . . . . 1.0 108.308 179.986 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.585 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 33.6 t . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 108.278 -1.008 . . . . 1.0 108.278 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.43 ' HA ' ' CE3' ' A' ' 37' ' ' TRP . 0.1 OUTLIER -91.1 14.39 14.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 1.0 108.045 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.08 -44.02 4.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 1.0 109.316 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 20.1 p -108.17 -23.7 11.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 1.0 108.264 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 88.05 18.42 55.92 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 1.0 111.028 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 3.7 ttmt -89.59 112.46 23.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 0.781 . . . . 1.0 109.303 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -74.51 98.59 3.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 1.0 110.308 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 166.7 -61.28 0.22 Allowed Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.569 1.168 . . . . 1.0 110.953 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.585 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 2.2 p-80 -97.09 160.83 14.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.565 0.803 . . . . 1.0 109.597 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 -106.38 179.99 4.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 1.0 110.333 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.16 -39.47 86.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 1.0 110.992 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 19.9 ttmt -66.71 -18.93 65.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 1.0 109.318 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -116.03 22.44 12.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.123 . . . . 1.0 109.352 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 49.2 t . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.469 1.105 . . . . 1.0 108.303 179.994 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.624 ' CG2' HG23 ' A' ' 24' ' ' ILE . 8.9 m . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.293 -0.632 . . . . 1.0 109.293 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.45 141.8 28.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 1.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.59 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 47.4 t -78.7 116.06 18.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 1.0 108.331 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -85.09 2.09 44.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 1.0 110.992 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 21.9 t-20 -91.51 -54.68 3.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 1.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' CYS . . . . . 0.447 ' SG ' ' CE1' ' A' ' 23' ' ' HIS . 7.5 p -93.3 -29.76 15.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.132 . . . . 1.0 108.272 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 95.88 0.63 62.02 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.505 1.128 . . . . 1.0 110.999 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.26 120.2 24.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 0.757 . . . . 1.0 109.324 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 15.2 pm0 -72.48 140.15 48.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 1.0 110.303 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 133.5 -43.54 1.27 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.527 1.142 . . . . 1.0 111.008 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.59 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 46.9 p-80 -119.0 -175.56 2.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 0.733 . . . . 1.0 109.604 -179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.624 HG23 ' CG2' ' A' ' 13' ' ' VAL . 1.3 pt -120.37 166.9 14.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 1.0 109.32 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.34 -35.27 76.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 1.0 109.298 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 3.2 tptp -62.78 -25.27 68.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 1.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -107.4 29.46 7.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 1.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 9.0 t . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.12 . . . . 1.0 108.298 -179.978 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.4 t . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 108.313 -0.995 . . . . 1.0 108.313 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 17.8 m0 -91.2 14.41 14.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 1.0 107.958 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.38 -43.96 4.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 1.0 109.353 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 24.0 p -108.07 -23.9 11.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 1.0 108.355 179.933 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 96.63 -7.51 65.68 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.526 1.142 . . . . 1.0 110.99 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.1 116.93 7.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 0.765 . . . . 1.0 109.304 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 42' ' ' GLU . . . . . 0.464 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 3.2 pt-20 -83.1 80.77 8.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 1.0 110.296 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -170.04 -65.24 0.04 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.488 1.118 . . . . 1.0 111.019 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.534 ' CD2' ' HA ' ' A' ' 49' ' ' CYS . 40.3 p-80 -91.19 -177.83 4.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 0.782 . . . . 1.0 109.593 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 49' ' ' CYS . 5.6 pt20 -127.64 176.69 7.31 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 1.0 110.291 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.99 -47.04 78.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 1.0 111.02 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.35 -18.6 65.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 1.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -120.24 26.23 9.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.143 . . . . 1.0 109.25 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.534 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 42.2 t . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 1.0 108.263 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 26.9 m . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.302 -0.629 . . . . 1.0 109.302 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 19.3 pttm -126.95 140.36 52.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 1.0 109.31 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.52 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 43.7 t -81.77 117.03 21.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 1.0 108.312 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.93 13.11 9.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 1.0 110.967 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 32.0 t30 -104.86 -46.09 4.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.474 1.109 . . . . 1.0 109.282 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 19.2 p -105.88 -32.44 8.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 1.0 108.285 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 93.71 25.04 19.06 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.485 1.115 . . . . 1.0 111.027 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.9 ttpt -106.72 135.73 47.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 0.772 . . . . 1.0 109.297 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.72 140.52 34.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 1.0 110.29 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 120.86 4.73 10.26 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.489 1.118 . . . . 1.0 110.994 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.52 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 26.5 p-80 -173.25 161.4 4.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.566 0.804 . . . . 1.0 109.585 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 31.8 pt -104.26 168.16 2.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 1.0 109.34 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.92 -42.06 84.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 1.0 109.314 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -63.7 -19.44 64.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.146 . . . . 1.0 109.29 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -109.3 22.52 15.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 1.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 23.3 t . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 1.0 108.286 179.986 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.5 t . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 108.328 -0.99 . . . . 1.0 108.328 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -91.17 14.55 13.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 1.0 107.999 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -105.87 -44.01 4.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 1.0 109.267 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.543 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 25.1 p -108.14 -24.2 11.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.095 . . . . 1.0 108.274 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.14 6.54 66.62 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.476 1.11 . . . . 1.0 110.993 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -81.02 117.71 21.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 0.784 . . . . 1.0 109.266 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 42' ' ' GLU . . . . . 0.455 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 4.6 pt-20 -86.86 95.56 9.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 1.0 110.318 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 159.73 -45.96 0.43 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.45 1.094 . . . . 1.0 110.98 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.543 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 1.9 p-80 -105.61 172.28 6.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 0.768 . . . . 1.0 109.551 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' A' ' 49' ' ' CYS . 23.3 mt-30 -148.73 -174.53 4.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 1.0 110.301 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 46' ' ' MET . . . . . 0.52 ' HA ' ' HE2' ' A' ' 46' ' ' MET . 0.0 OUTLIER -50.37 -40.86 50.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.466 1.104 . . . . 1.0 111.032 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 47' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -40.02 -30.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 1.0 109.302 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 48' ' ' ASP . . . . . 0.425 ' N ' ' O ' ' A' ' 46' ' ' MET . 0.9 OUTLIER -156.2 39.96 0.36 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 1.0 109.228 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 45' ' ' GLN . 33.7 t . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 1.0 108.338 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.599 HG22 HG22 ' A' ' 24' ' ' ILE . 3.2 m . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.341 -0.614 . . . . 1.0 109.341 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 4.5 ptmt -110.17 113.75 26.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 1.0 109.311 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.9 t -61.69 109.33 1.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 1.0 108.296 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.15 12.73 7.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.16 . . . . 1.0 110.992 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 15.6 t-20 -101.91 -41.52 6.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 1.0 109.284 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 25.6 p -110.21 -40.32 4.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 1.0 108.301 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 105.91 25.86 6.32 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.467 1.104 . . . . 1.0 110.987 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.9 mtmp? -113.84 134.24 54.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 0.776 . . . . 1.0 109.317 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -85.29 131.96 34.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 1.0 110.29 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 145.86 -41.1 1.04 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.483 1.115 . . . . 1.0 111.017 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 45.2 p-80 -127.91 165.38 20.32 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 0.777 . . . . 1.0 109.603 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.599 HG22 HG22 ' A' ' 13' ' ' VAL . 3.8 pt -92.18 159.11 2.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 1.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.38 -39.13 86.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 1.0 109.274 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -59.74 -20.54 57.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 1.0 109.282 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 8.8 t30 -121.19 37.57 4.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 1.0 109.312 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 42.9 t . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 1.0 108.278 -179.97 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.585 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 42.4 t . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 108.303 -0.999 . . . . 1.0 108.303 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 17.0 t-105 -90.35 12.73 17.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 1.0 107.998 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 33.8 tttp -101.82 -44.37 5.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 1.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.493 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 6.0 p -108.97 -30.6 8.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 1.0 108.294 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 99.68 12.1 41.93 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.483 1.115 . . . . 1.0 111.029 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 41' ' ' LYS . . . . . 0.435 ' NZ ' ' HB2' ' A' ' 39' ' ' CYS . 0.0 OUTLIER -77.24 115.7 17.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 0.756 . . . . 1.0 109.312 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 42' ' ' GLU . . . . . 0.485 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 3.9 pt-20 -74.66 79.79 2.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.579 1.174 . . . . 1.0 110.299 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -179.16 -68.28 0.07 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.484 1.115 . . . . 1.0 111.02 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.585 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 6.7 p-80 -87.66 171.98 10.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 0.798 . . . . 1.0 109.624 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 49' ' ' CYS . 3.3 pt20 -129.03 177.05 7.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 1.0 110.309 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 8.2 tmm? -56.6 -39.46 73.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 1.0 111.007 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 31.6 tttt -66.0 -18.64 65.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 1.0 109.342 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.1 t0 -121.72 16.94 11.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 1.0 109.288 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 45' ' ' GLN . 45.7 t . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.125 . . . . 1.0 108.308 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 15.7 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.289 -0.634 . . . . 1.0 109.289 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -131.55 107.06 8.6 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 1.0 109.321 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 49.0 t -53.23 110.97 0.61 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 1.0 108.28 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -85.8 13.94 6.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 1.0 111.014 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 51.4 t-20 -103.54 -40.9 6.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.563 1.165 . . . . 1.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.6 p -111.35 -38.97 4.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 1.0 108.278 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 104.51 26.78 6.36 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.505 1.128 . . . . 1.0 111.018 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -102.34 133.73 46.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 0.761 . . . . 1.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -84.53 119.66 25.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 1.0 110.333 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 150.22 -52.28 0.52 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.506 1.129 . . . . 1.0 111.042 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.453 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 49.5 p-80 -113.35 164.68 13.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.485 0.756 . . . . 1.0 109.544 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 26.4 pt -96.46 164.44 2.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 1.0 109.298 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.85 -38.15 78.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 1.0 109.296 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 9.7 tttp -67.43 -18.7 65.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 1.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.41 ' O ' ' ND2' ' A' ' 27' ' ' ASN . 0.4 OUTLIER -111.26 20.99 16.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 1.0 109.323 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.453 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 49.7 t . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.488 1.117 . . . . 1.0 108.323 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.485 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 42.4 t . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 108.252 -1.018 . . . . 1.0 108.252 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -90.91 13.75 15.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.55 1.156 . . . . 1.0 107.977 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.1 tppm? -104.5 -45.38 4.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 1.0 109.308 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.558 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 12.3 p -108.14 -25.1 11.26 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 1.0 108.244 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 90.82 18.82 46.08 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.485 1.115 . . . . 1.0 110.996 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.72 117.48 23.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 0.748 . . . . 1.0 109.312 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 42' ' ' GLU . . . . . 0.432 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 6.1 pt-20 -74.97 86.1 2.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.435 1.084 . . . . 1.0 110.253 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 175.99 -65.08 0.1 OUTLIER Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.495 1.122 . . . . 1.0 111.031 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.558 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 24.6 p-80 -92.54 166.89 12.29 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.501 0.765 . . . . 1.0 109.585 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 5.9 pt20 -118.16 177.98 4.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 1.0 110.306 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 22.8 ptm -59.11 -36.52 75.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 1.0 111.021 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.61 -22.93 66.72 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.458 1.099 . . . . 1.0 109.326 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 13.4 t70 -114.57 15.7 17.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 1.0 109.27 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 48.8 t . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 1.0 108.342 179.975 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.451 HG21 HG23 ' A' ' 24' ' ' ILE . 4.6 m . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.305 -0.628 . . . . 1.0 109.305 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 1.8 pttt -112.49 126.1 54.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.577 1.173 . . . . 1.0 109.285 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 41.0 t -70.56 116.67 11.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 1.0 108.289 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -87.31 17.18 4.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 1.0 110.996 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 1.6 t30 -109.69 -46.61 3.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 1.0 109.329 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 18.9 p -108.01 -27.04 10.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 1.0 108.313 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 95.99 -2.12 63.66 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.534 1.146 . . . . 1.0 111.019 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.9 133.94 47.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 1.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -86.33 108.71 18.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.123 . . . . 1.0 110.3 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 166.11 -61.31 0.23 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.483 1.114 . . . . 1.0 111.017 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 56.3 p-80 -104.09 -172.51 2.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 0.771 . . . . 1.0 109.579 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.451 HG23 HG21 ' A' ' 13' ' ' VAL . 33.5 pt -119.27 164.58 15.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.119 . . . . 1.0 109.264 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.92 -34.13 75.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 1.0 109.28 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 19.5 ttpt -67.1 -18.7 65.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 1.0 109.282 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -112.58 17.43 19.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 1.0 109.331 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.8 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 1.0 108.295 -179.98 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.7 t . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 108.309 -0.997 . . . . 1.0 108.309 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.1 t90 -91.18 14.5 14.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 1.0 108.018 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 13.8 tttm -105.43 -43.82 4.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 1.0 109.301 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.519 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 24.7 p -107.98 -25.45 11.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 1.0 108.312 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.6 4.02 62.38 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.464 1.102 . . . . 1.0 111.016 -179.943 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 41' ' ' LYS . . . . . 0.46 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 0.1 OUTLIER -67.41 131.03 44.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 0.748 . . . . 1.0 109.305 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 42' ' ' GLU . . . . . 0.433 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 0.0 OUTLIER -95.81 52.67 1.35 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 110.32 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -154.58 -75.05 0.02 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.477 1.111 . . . . 1.0 111.008 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.519 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 20.2 p-80 -72.31 166.45 22.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 0.778 . . . . 1.0 109.62 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.444 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.9 OUTLIER -122.76 -171.94 2.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 1.0 110.353 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.9 mpp? -61.01 -38.52 86.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.444 1.09 . . . . 1.0 110.975 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 2.0 tppp? -65.26 -18.66 65.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 1.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -124.09 17.21 9.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.151 . . . . 1.0 109.273 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.444 ' N ' ' O ' ' A' ' 45' ' ' GLN . 49.0 t . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 1.0 108.325 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 17.4 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.31 -0.626 . . . . 1.0 109.31 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -117.65 129.18 55.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 1.0 109.299 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.2 t -79.03 110.27 14.11 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 1.0 108.341 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.22 11.79 9.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 1.0 111.022 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 54.6 t-20 -100.77 -41.44 6.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 1.0 109.289 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.4 p -109.63 -40.83 4.73 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 1.0 108.286 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 104.56 27.97 5.88 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.479 1.112 . . . . 1.0 111.02 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.7 mtpt -117.74 136.91 53.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 0.759 . . . . 1.0 109.279 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -81.74 143.45 31.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 1.0 110.337 179.936 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 128.74 -6.06 6.55 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.47 1.106 . . . . 1.0 110.998 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 52.0 p-80 -166.93 175.4 7.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 0.781 . . . . 1.0 109.573 179.937 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.412 ' CG1' ' HB2' ' A' ' 27' ' ' ASN . 26.9 pt -110.1 163.55 6.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 1.0 109.307 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.46 -43.01 83.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 1.0 109.326 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 22.5 tttp -63.9 -18.56 64.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 1.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.412 ' HB2' ' CG1' ' A' ' 24' ' ' ILE . 0.9 OUTLIER -115.18 30.12 7.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 1.0 109.251 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 44.0 t . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 1.0 108.299 -179.972 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.464 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 23.4 t . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 108.318 -0.993 . . . . 1.0 108.318 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -90.9 14.11 14.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 1.0 108.015 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.2 tmtm? -103.5 -44.07 5.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 1.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.449 ' SG ' ' NE2' ' A' ' 44' ' ' HIS . 7.4 p -108.11 -26.35 10.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 1.0 108.286 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 100.44 -0.56 55.71 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.52 1.138 . . . . 1.0 110.981 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.35 106.22 2.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 0.792 . . . . 1.0 109.269 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 42' ' ' GLU . . . . . 0.413 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 1.1 pt-20 -74.06 70.87 1.58 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 1.0 110.288 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -169.51 -69.61 0.04 OUTLIER Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.485 1.116 . . . . 1.0 110.987 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.464 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 2.6 p-80 -81.11 168.14 18.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 0.749 . . . . 1.0 109.575 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.446 ' O ' ' N ' ' A' ' 49' ' ' CYS . 28.4 mt-30 -117.0 171.88 7.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 1.0 110.301 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 46' ' ' MET . . . . . 0.465 ' CG ' ' N ' ' A' ' 47' ' ' LYS . 5.0 ptt? -56.35 -46.49 79.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 1.0 110.995 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 47' ' ' LYS . . . . . 0.465 ' N ' ' CG ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -66.29 -19.11 65.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 1.0 109.305 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -117.45 23.2 11.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 1.0 109.302 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 45' ' ' GLN . 42.8 t . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 1.0 108.346 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.456 HG21 HG23 ' A' ' 24' ' ' ILE . 9.2 m . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.279 -0.637 . . . . 1.0 109.279 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 1.8 pttm -138.42 139.16 38.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 1.0 109.346 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 23' ' ' HIS . 47.3 t -88.05 115.62 25.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 1.0 108.35 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.411 ' HB3' ' HB2' ' A' ' 25' ' ' ALA . 34.8 t80 -85.25 12.86 7.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 1.0 111.035 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 15.2 t-20 -104.86 -50.49 3.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 1.0 109.341 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 8.0 p -101.09 -31.41 11.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 1.0 108.306 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.58 0.57 57.88 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.47 1.106 . . . . 1.0 111.044 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.4 144.4 30.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.559 0.8 . . . . 1.0 109.309 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -88.26 151.09 22.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 1.0 110.27 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 120.33 -28.26 6.35 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.535 1.147 . . . . 1.0 110.998 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.446 ' O ' ' N ' ' A' ' 15' ' ' CYS . 45.2 p-80 -139.52 171.22 14.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.58 0.812 . . . . 1.0 109.6 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.456 HG23 HG21 ' A' ' 13' ' ' VAL . 12.9 pt -108.62 165.76 4.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.151 . . . . 1.0 109.334 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.411 ' HB2' ' HB3' ' A' ' 16' ' ' PHE . . . -60.03 -40.35 89.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 1.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.4 ttpt -65.56 -18.97 65.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 1.0 109.325 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -112.7 26.25 10.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.145 . . . . 1.0 109.277 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 45.5 t . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 1.0 108.33 179.976 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.573 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 43.6 t . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 108.314 -0.995 . . . . 1.0 108.314 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -90.82 13.78 15.42 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 107.98 -1.118 . . . . 1.0 107.98 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -105.14 -46.3 4.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 1.0 109.256 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.447 ' SG ' ' NE2' ' A' ' 44' ' ' HIS . 6.7 p -108.36 -21.91 12.55 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.468 1.105 . . . . 1.0 108.312 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 90.78 5.69 68.33 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.533 1.145 . . . . 1.0 110.998 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 12.3 tttm -66.57 112.73 4.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 0.765 . . . . 1.0 109.318 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 5.0 pt-20 -71.52 60.73 0.33 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 1.0 110.324 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -155.93 -76.47 0.02 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.472 1.107 . . . . 1.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.573 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 10.3 p-80 -81.45 170.69 15.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 0.772 . . . . 1.0 109.613 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.44 ' O ' ' N ' ' A' ' 49' ' ' CYS . 11.4 mt-30 -118.48 172.46 7.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 1.0 110.315 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 25.2 ttt -59.66 -40.34 87.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 1.0 110.989 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 4.2 ttpp -66.57 -19.07 65.69 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.453 1.096 . . . . 1.0 109.332 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 33.1 t70 -118.81 15.37 13.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 1.0 109.252 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.44 ' N ' ' O ' ' A' ' 45' ' ' GLN . 53.6 t . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 1.0 108.294 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.573 HG23 ' C ' ' A' ' 23' ' ' HIS . 9.1 m . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.31 -0.626 . . . . 1.0 109.31 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' LYS . . . . . 0.543 ' HD3' ' CE2' ' A' ' 16' ' ' PHE . 0.0 OUTLIER -136.23 132.52 35.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 1.0 109.291 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.467 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 42.6 t -83.52 111.89 19.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 1.0 108.307 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.543 ' CE2' ' HD3' ' A' ' 14' ' ' LYS . 88.5 m-85 -86.52 10.97 13.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 1.0 110.97 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -101.01 -46.3 5.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 1.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.6 p -105.64 -33.99 7.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.511 1.132 . . . . 1.0 108.315 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 105.21 -5.94 42.23 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.439 1.087 . . . . 1.0 110.965 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.04 134.19 37.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 0.74 . . . . 1.0 109.307 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -85.3 146.29 27.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.549 1.156 . . . . 1.0 110.351 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 121.2 4.1 10.26 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.477 1.111 . . . . 1.0 111.003 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.573 ' C ' HG23 ' A' ' 13' ' ' VAL . 48.0 p-80 -171.0 167.16 7.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 0.771 . . . . 1.0 109.624 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 5.2 pt -104.62 166.16 3.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 1.0 109.314 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.57 -43.24 84.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 1.0 109.317 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.93 -19.85 54.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 1.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 5.0 t30 -117.88 30.89 7.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 1.0 109.29 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 45.3 t . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 1.0 108.282 179.994 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.584 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 29.8 t . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 108.266 -1.013 . . . . 1.0 108.266 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -91.16 14.28 14.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 1.0 108.046 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 2.3 tttt -105.07 -44.03 4.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.123 . . . . 1.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 25.3 p -107.98 -25.03 11.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 1.0 108.268 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.95 17.95 45.69 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.484 1.115 . . . . 1.0 111.011 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.44 110.76 21.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 0.779 . . . . 1.0 109.309 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -72.76 107.46 5.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 1.0 110.323 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 153.61 -53.66 0.45 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.483 1.115 . . . . 1.0 111.006 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.584 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 2.6 p-80 -106.32 169.68 8.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 0.757 . . . . 1.0 109.63 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.407 ' O ' ' N ' ' A' ' 49' ' ' CYS . 1.5 mt-30 -119.12 169.67 9.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 1.0 110.307 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.7 ttm -55.69 -52.46 63.8 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.132 . . . . 1.0 111.021 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 4.9 ttmt -57.77 -19.39 27.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 1.0 109.342 179.928 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 48' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 45' ' ' GLN . 30.4 t0 -129.67 41.16 3.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 1.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.557 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 43.7 t . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 1.0 108.259 -179.956 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 4.4 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.3 -0.63 . . . . 1.0 109.3 . . . . . . . . . 0 0 . 1 . 021 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 1.1 ptmt -132.18 125.27 30.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.117 . . . . 1.0 109.339 -179.987 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.498 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 38.4 t -64.55 116.23 5.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 1.0 108.292 -179.961 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.568 ' H ' ' HB2' ' A' ' 25' ' ' ALA . 54.4 t80 -86.61 15.41 5.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 1.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 37.7 t-20 -107.07 -47.37 3.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 1.0 109.298 179.972 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 22.6 p -106.05 -29.97 9.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 1.0 108.301 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 92.99 25.05 21.1 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.467 1.105 . . . . 1.0 111.006 -179.949 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 9.9 mtmm -97.0 128.65 44.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 0.777 . . . . 1.0 109.311 179.965 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -79.31 118.56 21.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 1.0 110.248 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 149.8 -52.44 0.52 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.514 1.134 . . . . 1.0 110.991 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.498 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 41.4 p-80 -110.84 161.83 15.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 0.751 . . . . 1.0 109.591 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 23.4 pt -94.2 158.61 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 1.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.568 ' HB2' ' H ' ' A' ' 16' ' ' PHE . . . -59.55 -40.57 87.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 1.0 109.331 179.965 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.415 ' O ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -64.14 -18.54 64.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 1.0 109.298 -179.99 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 8.3 t30 -116.57 29.77 7.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 1.0 109.288 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.441 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 48.9 t . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 1.0 108.302 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.41 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 24.7 t . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 108.316 -0.994 . . . . 1.0 108.316 . . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -91.05 14.27 14.48 Favored 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 107.972 -1.122 . . . . 1.0 107.972 -179.941 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.3 tptt -103.87 -44.01 5.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 1.0 109.34 179.956 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.466 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 9.4 p -108.05 -25.96 10.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.113 . . . . 1.0 108.297 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 93.3 15.92 48.99 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.513 1.133 . . . . 1.0 110.971 -179.993 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.75 124.75 43.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.447 0.733 . . . . 1.0 109.273 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -83.14 130.44 35.11 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 1.0 110.254 -179.971 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 139.13 -46.57 0.96 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.451 1.094 . . . . 1.0 111.05 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.473 ' CD2' ' HA ' ' A' ' 49' ' ' CYS . 39.9 p-80 -108.64 -179.45 3.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 1.0 109.605 179.954 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 5.1 pt20 -129.16 177.19 7.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 1.0 110.325 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.3 ttp -54.74 -50.04 69.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 1.0 110.996 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 14.1 ttmt -61.4 -18.81 60.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 1.0 109.303 179.955 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -122.23 35.37 4.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 1.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.473 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 47.5 t . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 1.0 108.283 -179.981 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 12.7 m . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.328 -0.619 . . . . 1.0 109.328 . . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -130.99 123.6 29.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 1.0 109.303 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.443 ' N ' ' O ' ' A' ' 23' ' ' HIS . 41.2 t -69.57 112.63 6.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 1.0 108.281 -179.975 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 14.7 t80 -86.35 14.85 5.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 1.0 111.015 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 9.4 t-20 -104.97 -44.42 4.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 1.0 109.294 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.9 p -109.22 -34.09 6.67 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.532 1.145 . . . . 1.0 108.356 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.75 26.41 9.11 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.497 1.123 . . . . 1.0 111.01 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.96 132.99 50.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 0.771 . . . . 1.0 109.273 -179.968 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -80.01 127.72 32.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 1.0 110.297 -179.981 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 144.8 -41.47 1.08 Allowed Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.47 1.106 . . . . 1.0 111.046 -179.951 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.491 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 47.6 p-80 -129.33 169.79 14.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 0.746 . . . . 1.0 109.602 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 19.1 pt -99.0 164.19 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 1.0 109.324 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.68 -40.26 87.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 1.0 109.297 -179.976 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.5 -18.54 65.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.096 . . . . 1.0 109.266 180.0 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 13.3 t-20 -109.35 19.94 18.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 1.0 109.284 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.491 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 49.0 t . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 1.0 108.304 -179.981 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 32.7 t . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 108.265 -1.013 . . . . 1.0 108.265 . . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 10.0 t90 -91.08 14.19 14.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 1.0 108.019 179.972 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.53 -44.05 5.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 1.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 25.6 p -108.07 -24.42 11.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 1.0 108.306 179.997 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 98.27 -7.97 62.36 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.541 1.151 . . . . 1.0 110.995 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -74.27 107.94 6.75 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 0.742 . . . . 1.0 109.286 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -77.35 113.75 15.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 1.0 110.303 179.973 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 150.67 -27.47 1.05 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.516 1.135 . . . . 1.0 110.963 179.966 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 44' ' ' HIS . . . . . . . . . . . . . 8.9 p80 -134.04 -173.54 3.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 0.737 . . . . 1.0 109.587 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -157.06 -172.29 3.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.1 . . . . 1.0 110.309 179.962 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 46' ' ' MET . . . . . 0.409 ' HA ' ' CB ' ' A' ' 49' ' ' CYS . 0.0 OUTLIER -42.77 -39.3 2.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.132 . . . . 1.0 110.983 -179.988 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 47' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -39.67 -48.41 2.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 1.0 109.335 179.987 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 50.0 m-20 -134.25 45.34 2.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 1.0 109.29 179.966 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.409 ' CB ' ' HA ' ' A' ' 46' ' ' MET . 48.3 t . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 1.0 108.257 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 12.5 m . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.276 -0.639 . . . . 1.0 109.276 . . . . . . . . . 0 0 . 1 . 023 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.9 131.47 56.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 1.0 109.311 179.936 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.42 ' SG ' ' NE2' ' A' ' 23' ' ' HIS . 51.3 t -84.16 113.96 21.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 1.0 108.279 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.45 6.75 28.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 1.0 110.958 -179.999 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 13.2 t-20 -94.59 -42.74 8.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 1.0 109.287 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 14.9 p -107.83 -40.08 5.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 1.0 108.286 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 103.38 25.07 7.55 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.469 1.106 . . . . 1.0 111.041 -179.948 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -116.15 142.67 46.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 1.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.4 pm0 -87.21 146.83 25.83 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.531 1.144 . . . . 1.0 110.269 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 125.0 -0.21 8.3 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.434 1.084 . . . . 1.0 111.004 -180.0 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.42 ' NE2' ' SG ' ' A' ' 15' ' ' CYS . 33.6 p-80 -168.07 -175.57 2.69 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 0.788 . . . . 1.0 109.605 -179.942 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 3.5 pt -120.33 164.25 16.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 1.0 109.257 -179.981 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -56.8 -38.47 72.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.448 1.092 . . . . 1.0 109.29 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.56 -28.38 68.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.12 . . . . 1.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 12.2 t-20 -95.55 15.66 19.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 1.0 109.306 -179.975 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.8 t . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 1.0 108.313 -179.987 . . . . . . . . 0 0 . 1 . 023 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 30.4 t . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 108.287 -1.005 . . . . 1.0 108.287 . . . . . . . . . 0 0 . 1 . 023 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -91.08 14.36 14.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 1.0 107.966 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.49 -44.28 4.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 1.0 109.307 179.986 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.531 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 10.8 p -108.13 -23.75 11.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 1.0 108.314 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 89.74 11.46 63.75 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.541 1.151 . . . . 1.0 111.017 -179.98 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 41' ' ' LYS . . . . . 0.401 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 0.0 OUTLIER -81.19 116.99 21.35 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.503 0.766 . . . . 1.0 109.312 -179.973 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.6 pt-20 -80.51 80.48 6.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 1.0 110.317 179.999 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -175.2 -67.77 0.05 OUTLIER Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.554 1.159 . . . . 1.0 110.984 -179.969 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.531 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 34.7 p-80 -86.14 160.85 19.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 0.734 . . . . 1.0 109.603 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 25.8 mt-30 -112.38 -174.25 2.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 1.0 110.259 -179.976 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.04 -37.34 82.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 1.0 110.998 179.96 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 1.4 tmtm? -65.59 -19.74 66.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 1.0 109.307 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -120.71 14.87 11.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 1.0 109.298 179.965 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 42.1 t . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 1.0 108.297 179.975 . . . . . . . . 0 0 . 1 . 024 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.551 HG21 HG23 ' A' ' 24' ' ' ILE . 27.7 m . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.293 -0.632 . . . . 1.0 109.293 . . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.7 132.72 54.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 1.0 109.331 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.8 t -76.43 116.02 16.72 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.489 1.118 . . . . 1.0 108.294 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 7.4 t80 -85.73 13.82 6.67 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 1.0 110.986 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 17' ' ' ASN . . . . . 0.437 ' OD1' ' CA ' ' A' ' 40' ' ' GLY . 53.8 t30 -106.64 -48.7 3.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 1.0 109.28 -179.969 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 17.4 p -102.58 -32.14 10.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 1.0 108.296 -179.984 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 100.31 -4.2 56.92 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.506 1.129 . . . . 1.0 111.002 -179.988 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 66.0 mmtt -78.64 142.04 37.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 0.783 . . . . 1.0 109.362 179.975 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -93.81 138.34 32.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 1.0 110.257 -179.968 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 133.16 -12.51 5.0 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.484 1.115 . . . . 1.0 111.007 179.977 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 52.1 p-80 -151.86 164.77 36.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.417 0.716 . . . . 1.0 109.585 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.551 HG23 HG21 ' A' ' 13' ' ' VAL . 20.5 pt -97.08 161.52 2.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 1.0 109.315 -179.968 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.43 -38.18 86.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.14 . . . . 1.0 109.335 -179.97 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -66.87 -18.67 65.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 1.0 109.233 179.993 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.538 ' ND2' ' O ' ' A' ' 27' ' ' ASN . 1.4 t30 -111.07 19.23 18.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 1.0 109.304 179.981 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 45.5 t . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 1.0 108.261 -179.992 . . . . . . . . 0 0 . 1 . 024 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.585 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 44.9 t . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 108.312 -0.995 . . . . 1.0 108.312 . . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 4.4 t90 -90.81 13.74 15.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 1.0 107.989 -179.985 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.5 tptm -105.59 -45.31 4.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 1.0 109.263 -179.969 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.45 ' SG ' ' NE2' ' A' ' 44' ' ' HIS . 16.6 p -108.25 -26.29 10.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 1.0 108.289 -179.978 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.437 ' CA ' ' OD1' ' A' ' 17' ' ' ASN . . . 93.39 20.24 33.0 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.517 1.136 . . . . 1.0 110.982 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -81.54 109.18 15.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 0.769 . . . . 1.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 42' ' ' GLU . . . . . 0.483 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 2.7 pt-20 -71.06 68.16 0.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 1.0 110.312 179.983 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -171.72 -71.28 0.04 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.468 1.105 . . . . 1.0 111.015 179.97 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.585 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 1.7 p-80 -81.85 165.81 20.5 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 0.755 . . . . 1.0 109.634 179.98 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.446 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.0 OUTLIER -117.44 171.08 8.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 1.0 110.301 -179.992 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.3 mtp -55.83 -52.27 64.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 1.0 110.969 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -59.12 -18.52 36.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 1.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -129.45 39.28 3.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 1.0 109.307 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.566 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 40.9 t . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 1.0 108.307 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.529 HG21 ' CG2' ' A' ' 24' ' ' ILE . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.28 -0.637 . . . . 1.0 109.28 . . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -116.75 117.7 30.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 1.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 44.8 t -61.46 114.9 3.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 1.0 108.309 -179.995 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 16' ' ' PHE . . . . . 0.552 ' CD1' ' HE2' ' A' ' 47' ' ' LYS . 13.1 m-85 -84.71 11.56 8.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.559 1.162 . . . . 1.0 110.985 -179.959 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 51.9 t30 -101.03 -47.04 4.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 1.0 109.325 179.966 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 13.5 p -104.28 -37.33 7.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 1.0 108.334 179.984 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 100.49 23.99 9.8 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.468 1.105 . . . . 1.0 111.023 -179.993 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.44 138.91 40.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 0.763 . . . . 1.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 pt-20 -88.5 127.58 35.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 1.0 110.294 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 140.81 -25.06 2.58 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.528 1.143 . . . . 1.0 111.026 -179.965 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 44.2 p-80 -142.58 167.14 22.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 0.777 . . . . 1.0 109.614 179.973 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.529 ' CG2' HG21 ' A' ' 13' ' ' VAL . 15.0 pt -105.55 167.69 2.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 1.0 109.326 -179.988 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.07 -38.4 82.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 1.0 109.249 -179.933 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.07 -19.56 64.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.499 1.124 . . . . 1.0 109.278 -179.984 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -112.84 26.89 10.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 1.0 109.279 -179.989 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 10.3 t . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 1.0 108.316 179.99 . . . . . . . . 0 0 . 1 . 025 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 35.0 t . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 108.268 -1.012 . . . . 1.0 108.268 . . . . . . . . . 0 0 . 1 . 025 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.0 t90 -91.12 14.29 14.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 1.0 108.009 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.417 ' HE2' ' CG ' ' A' ' 46' ' ' MET . 1.8 tppt? -105.55 -44.84 4.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 1.0 109.293 -179.982 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.419 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 14.9 p -108.25 -22.65 12.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 1.0 108.296 -179.968 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.8 -5.63 79.48 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.474 1.109 . . . . 1.0 111.014 -179.992 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.19 135.96 36.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 0.751 . . . . 1.0 109.291 -179.964 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 12.1 pt-20 -97.01 135.68 38.67 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.518 1.136 . . . . 1.0 110.306 179.991 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 137.9 -41.91 1.33 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.516 1.135 . . . . 1.0 111.003 -179.991 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.419 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 4.9 p-80 -111.88 178.13 4.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.763 . . . . 1.0 109.603 179.991 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.443 ' O ' ' N ' ' A' ' 49' ' ' CYS . 34.4 mt-30 -125.25 175.42 7.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 1.0 110.323 179.963 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 46' ' ' MET . . . . . 0.417 ' CG ' ' HE2' ' A' ' 38' ' ' LYS . 0.9 OUTLIER -59.58 -40.83 88.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 1.0 110.998 179.98 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 47' ' ' LYS . . . . . 0.552 ' HE2' ' CD1' ' A' ' 16' ' ' PHE . 5.6 ttmm -66.78 -18.66 65.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 1.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -118.73 15.11 13.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 1.0 109.3 179.966 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.443 ' N ' ' O ' ' A' ' 45' ' ' GLN . 45.3 t . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 1.0 108.31 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.632 ' CG2' HG22 ' A' ' 24' ' ' ILE . 35.8 m . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.303 -0.629 . . . . 1.0 109.303 . . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 2.0 pttm -93.11 128.69 39.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.46 1.1 . . . . 1.0 109.285 -179.987 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 42.8 t -82.09 114.62 20.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 1.0 108.311 179.996 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 69.1 m-85 -82.71 8.83 11.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.107 . . . . 1.0 110.986 179.998 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 17' ' ' ASN . . . . . 0.442 ' HB2' ' CB ' ' A' ' 25' ' ' ALA . 10.3 t30 -95.93 -55.41 2.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 1.0 109.3 180.0 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 10.6 p -97.86 -32.73 11.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 1.0 108.292 -179.99 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.21 2.59 51.27 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.514 1.134 . . . . 1.0 110.971 179.929 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.5 mttp -92.85 153.73 18.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 0.768 . . . . 1.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.9 pt-20 -99.52 147.52 25.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 1.0 110.328 179.992 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 118.96 8.91 9.27 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.484 1.115 . . . . 1.0 110.999 -179.994 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 43.3 p-80 -175.45 170.65 2.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 0.794 . . . . 1.0 109.619 -179.952 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.632 HG22 ' CG2' ' A' ' 13' ' ' VAL . 28.1 pt -111.67 165.42 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 1.0 109.307 -179.978 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.442 ' CB ' ' HB2' ' A' ' 17' ' ' ASN . . . -58.05 -39.57 78.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 1.0 109.303 180.0 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.29 -19.41 65.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 1.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -115.29 27.62 9.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 1.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.1 t . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 1.0 108.289 -179.971 . . . . . . . . 0 0 . 1 . 026 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.405 ' N ' ' O ' ' A' ' 44' ' ' HIS . 26.6 t . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 108.278 -1.008 . . . . 1.0 108.278 . . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -90.95 14.09 14.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 1.0 108.014 179.988 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.77 -44.03 5.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 1.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 9.0 p -108.1 -26.63 10.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 1.0 108.281 -179.991 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 95.96 15.42 42.33 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.502 1.126 . . . . 1.0 111.021 -179.936 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.8 mmtm -73.58 124.26 25.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 0.787 . . . . 1.0 109.308 -179.957 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -83.61 55.05 3.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 1.0 110.249 -179.953 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -156.71 -75.99 0.02 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.5 1.125 . . . . 1.0 110.992 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.405 ' O ' ' N ' ' A' ' 36' ' ' CYS . 16.7 p-80 -78.66 166.55 22.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 0.767 . . . . 1.0 109.585 -179.959 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.443 ' O ' ' N ' ' A' ' 49' ' ' CYS . 5.7 pt20 -118.2 177.37 4.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 1.0 110.341 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 2.9 mtp -56.87 -42.87 80.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 1.0 111.012 179.991 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 10.8 ttpt -67.23 -19.64 65.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 1.0 109.339 179.981 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.05 15.83 17.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 1.0 109.271 -179.953 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.443 ' N ' ' O ' ' A' ' 45' ' ' GLN . 48.0 t . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 1.0 108.275 -179.98 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 17.2 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.327 -0.62 . . . . 1.0 109.327 . . . . . . . . . 0 0 . 1 . 027 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 6.1 pttp -128.71 136.02 50.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.127 . . . . 1.0 109.308 -179.993 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.405 ' SG ' ' NE2' ' A' ' 23' ' ' HIS . 54.0 t -85.46 113.12 21.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 1.0 108.31 179.994 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.44 9.58 17.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.133 . . . . 1.0 111.014 -179.997 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 17.5 t-20 -98.77 -41.87 7.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.097 . . . . 1.0 109.305 179.991 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 21.2 p -108.93 -39.55 5.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.133 . . . . 1.0 108.285 -179.987 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.95 26.8 6.9 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.523 1.139 . . . . 1.0 111.032 -179.953 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -114.06 139.28 49.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 0.767 . . . . 1.0 109.283 -179.992 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.7 pt-20 -83.79 144.36 29.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 1.0 110.311 -179.983 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 121.72 3.99 9.85 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.526 1.141 . . . . 1.0 110.998 179.952 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.405 ' NE2' ' SG ' ' A' ' 15' ' ' CYS . 30.9 p-80 -174.48 174.02 2.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 0.746 . . . . 1.0 109.573 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 29.8 pt -113.39 168.92 5.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 1.0 109.275 179.994 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.63 -33.95 74.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 1.0 109.33 179.958 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 7.9 tptm -68.12 -19.31 64.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.581 1.176 . . . . 1.0 109.314 179.986 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -107.6 15.8 24.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 1.0 109.322 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 10.2 t . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 1.0 108.283 -179.996 . . . . . . . . 0 0 . 1 . 027 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.561 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 25.1 t . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 108.326 -0.99 . . . . 1.0 108.326 . . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -91.09 14.28 14.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 1.0 108.022 -179.991 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.4 ' NZ ' ' SG ' ' A' ' 49' ' ' CYS . 16.8 ttpt -104.28 -44.02 5.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.12 . . . . 1.0 109.328 179.978 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.518 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 13.0 p -108.06 -24.78 11.43 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 1.0 108.306 179.947 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 98.84 -9.95 62.13 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.528 1.143 . . . . 1.0 110.993 -179.989 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -61.3 107.11 0.71 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 0.752 . . . . 1.0 109.266 -179.975 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -79.58 86.77 5.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 1.0 110.276 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 178.57 -57.21 0.09 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.565 1.166 . . . . 1.0 110.994 -179.99 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.561 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 4.3 p-80 -90.25 158.78 17.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 0.747 . . . . 1.0 109.65 179.977 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.417 ' O ' ' N ' ' A' ' 49' ' ' CYS . 4.2 mt-30 -103.3 170.9 7.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 1.0 110.266 -179.967 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 46' ' ' MET . . . . . 0.446 ' SD ' ' N ' ' A' ' 47' ' ' LYS . 0.0 OUTLIER -58.11 -40.99 82.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 1.0 110.978 -179.978 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' A' A ' 47' ' ' LYS . . . . . 0.446 ' N ' ' SD ' ' A' ' 46' ' ' MET . 4.3 tmtm? -67.1 -19.98 65.72 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 1.0 109.294 -179.984 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.55 15.24 16.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 1.0 109.287 -179.98 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.417 ' N ' ' O ' ' A' ' 45' ' ' GLN . 37.0 t . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.441 1.088 . . . . 1.0 108.309 -179.996 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.685 HG21 HG23 ' A' ' 24' ' ' ILE . 24.6 m . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.278 -0.638 . . . . 1.0 109.278 . . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.73 130.3 43.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.546 1.154 . . . . 1.0 109.266 -179.947 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 23' ' ' HIS . 45.4 t -69.04 111.26 4.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.1 . . . . 1.0 108.287 179.981 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -86.44 7.74 24.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 1.0 110.973 -179.996 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 51.8 t30 -95.87 -44.87 7.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.433 1.083 . . . . 1.0 109.328 179.955 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 23.5 p -106.28 -37.7 6.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 1.0 108.262 -179.982 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 111.42 -5.67 28.26 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.477 1.111 . . . . 1.0 111.017 -179.963 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -72.48 131.31 42.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 0.766 . . . . 1.0 109.299 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 17.2 pt-20 -87.0 131.58 34.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 1.0 110.308 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 138.53 -46.09 1.0 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.521 1.138 . . . . 1.0 110.992 -179.983 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.429 ' O ' ' N ' ' A' ' 15' ' ' CYS . 45.8 p-80 -117.02 164.26 14.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.445 0.732 . . . . 1.0 109.586 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.685 HG23 HG21 ' A' ' 13' ' ' VAL . 30.5 pt -98.15 165.04 2.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 1.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.35 -40.76 83.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 1.0 109.308 179.99 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.403 ' NZ ' ' OD1' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -64.89 -19.06 65.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.473 1.108 . . . . 1.0 109.277 -179.994 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.403 ' OD1' ' NZ ' ' A' ' 26' ' ' LYS . 24.6 m-20 -109.72 15.86 22.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 1.0 109.279 -179.99 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.427 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 27.7 t . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.154 . . . . 1.0 108.342 179.948 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.556 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 29.2 t . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 108.289 -1.004 . . . . 1.0 108.289 . . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 10.8 m95 -90.92 14.1 14.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 1.0 107.977 -179.997 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.32 -44.02 5.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 1.0 109.29 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.445 ' SG ' ' NE2' ' A' ' 44' ' ' HIS . 6.0 p -108.21 -26.13 10.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 1.0 108.276 -179.997 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 93.35 10.15 59.69 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.497 1.123 . . . . 1.0 111.028 -179.999 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 4.9 tmtp? -83.85 136.94 33.92 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 0.76 . . . . 1.0 109.279 -179.986 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 42' ' ' GLU . . . . . 0.441 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 7.2 pt-20 -90.21 111.26 22.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 1.143 . . . . 1.0 110.283 -179.987 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 155.07 -55.52 0.41 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.535 1.147 . . . . 1.0 110.967 179.993 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.556 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 17.4 p-80 -105.74 169.7 8.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 0.758 . . . . 1.0 109.606 -179.985 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 7.7 pt20 -118.74 177.23 4.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 1.0 110.333 179.987 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -54.21 -51.99 62.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 1.0 111.012 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 25.9 tptt -59.43 -19.86 50.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 1.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -122.63 38.49 4.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 1.0 109.323 179.992 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.552 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 53.8 t . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.459 1.1 . . . . 1.0 108.301 -179.989 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.714 HG21 HG23 ' A' ' 24' ' ' ILE . 6.2 m . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.237 -0.653 . . . . 1.0 109.237 . . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.91 128.08 45.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 1.0 109.317 179.959 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 48.7 t -80.37 112.99 18.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 1.0 108.352 179.98 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -86.15 11.61 11.52 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.456 1.097 . . . . 1.0 111.009 179.997 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 50.5 t-20 -101.12 -40.7 7.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 1.0 109.31 179.994 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 21.0 p -110.62 -39.9 4.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 1.0 108.313 -179.984 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 103.76 25.78 7.08 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.533 1.146 . . . . 1.0 110.981 179.982 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.1 mtmm -106.94 135.44 48.5 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 0.777 . . . . 1.0 109.284 179.975 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -85.4 120.74 27.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 1.0 110.317 179.988 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 155.23 -55.62 0.41 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.479 1.112 . . . . 1.0 111.019 -179.983 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.496 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 47.3 p-80 -112.53 164.48 13.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 0.756 . . . . 1.0 109.645 179.967 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.714 HG23 HG21 ' A' ' 13' ' ' VAL . 18.8 pt -94.07 158.67 2.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 1.0 109.31 -179.987 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.51 -37.87 76.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 1.0 109.277 -179.973 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.8 ttpt -63.5 -18.89 64.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 1.0 109.272 -179.959 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -120.4 31.06 6.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 1.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.496 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 52.9 t . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.538 1.149 . . . . 1.0 108.339 179.972 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.1 t . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 108.255 -1.017 . . . . 1.0 108.255 . . . . . . . . . 0 0 . 1 . 029 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.5 OUTLIER -91.1 14.43 14.13 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 1.0 108.021 179.942 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.2 tttp -104.78 -44.04 4.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 1.0 109.322 179.982 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.413 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 16.7 p -108.12 -24.11 11.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 1.0 108.297 179.994 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.57 -4.92 69.87 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.493 1.121 . . . . 1.0 111.0 179.983 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -86.01 139.81 30.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.554 0.796 . . . . 1.0 109.346 179.963 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 12.8 pt-20 -97.91 160.94 13.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 1.0 110.28 -179.975 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 100.44 -6.56 57.7 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.52 1.137 . . . . 1.0 110.986 179.967 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.43 ' CD2' ' N ' ' A' ' 45' ' ' GLN . 6.8 p-80 -151.64 -173.11 4.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 0.761 . . . . 1.0 109.603 179.993 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.45 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.2 OUTLIER -168.13 -170.77 1.37 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 1.0 110.285 -179.963 . . . . . . . . 3 3 . 1 . 029 nuclear build core ' A' A ' 46' ' ' MET . . . . . 0.403 ' O ' ' C ' ' A' ' 47' ' ' LYS . 2.5 ptt? -46.35 -42.84 15.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 1.0 111.018 179.952 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 47' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 46' ' ' MET . 1.9 tmtm? -40.27 -40.89 1.23 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 1.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -142.63 42.3 1.6 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 1.0 109.313 -179.967 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.45 ' N ' ' O ' ' A' ' 45' ' ' GLN . 45.4 t . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 1.0 108.305 179.99 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 35.0 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.314 -0.625 . . . . 1.0 109.314 . . . . . . . . . 0 0 . 1 . 030 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -138.25 142.22 39.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 1.0 109.298 179.968 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.444 ' N ' ' O ' ' A' ' 23' ' ' HIS . 50.4 t -84.01 112.45 20.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 1.0 108.319 179.978 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.88 14.14 6.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 1.0 110.997 179.987 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 59.3 t30 -104.47 -42.35 5.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 1.0 109.273 -179.961 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 23.5 p -109.88 -37.65 5.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 1.0 108.289 -179.977 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 101.42 26.96 7.46 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.536 1.147 . . . . 1.0 111.014 -179.982 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.87 128.32 53.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 0.765 . . . . 1.0 109.322 179.95 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -76.4 137.12 39.55 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.508 1.13 . . . . 1.0 110.305 179.985 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 131.14 -41.79 1.47 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.482 1.114 . . . . 1.0 110.998 179.947 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.444 ' O ' ' N ' ' A' ' 15' ' ' CYS . 33.9 p-80 -125.43 167.03 15.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 0.784 . . . . 1.0 109.624 179.963 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 33.1 pt -105.15 168.7 2.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 1.0 109.245 -179.965 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.37 -39.24 86.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 1.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.1 ttpp -66.64 -18.6 65.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 1.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.7 t30 -110.97 18.6 19.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 1.0 109.286 -179.938 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 36.4 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 1.0 108.313 -179.983 . . . . . . . . 0 0 . 1 . 030 nuclear build core ' A' A ' 36' ' ' CYS . . . . . 0.403 ' SG ' ' SG ' ' A' ' 39' ' ' CYS . 24.6 t . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 108.302 -0.999 . . . . 1.0 108.302 . . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -91.02 14.21 14.59 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.024 -1.102 . . . . 1.0 108.024 179.987 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 7.9 tttm -104.6 -44.05 4.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 1.0 109.28 179.996 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.65 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 15.4 p -108.3 -21.84 12.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 1.0 108.291 -179.982 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.45 4.75 67.83 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.462 1.102 . . . . 1.0 111.008 -179.956 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.79 99.34 5.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 0.8 . . . . 1.0 109.324 -179.992 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 42' ' ' GLU . . . . . 0.489 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 5.1 pt-20 -76.12 87.29 3.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.104 . . . . 1.0 110.335 179.973 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 170.31 -35.12 0.17 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.505 1.128 . . . . 1.0 111.033 179.963 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 44' ' ' HIS . . . . . 0.65 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 0.3 OUTLIER -114.02 161.09 18.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 0.739 . . . . 1.0 109.655 179.955 . . . . . . . . 3 3 . 1 . 030 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.9 OUTLIER -119.11 -175.21 2.87 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 1.144 . . . . 1.0 110.293 179.981 . . . . . . . . 3 3 . 1 . 030 nuclear build core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -56.19 -39.66 72.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.148 . . . . 1.0 110.98 -179.984 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 1.8 ttmt -64.29 -27.74 69.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 1.0 109.301 -179.969 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -112.11 17.26 19.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 1.0 109.334 179.961 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.445 ' N ' ' O ' ' A' ' 45' ' ' GLN . 49.5 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 1.0 108.291 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.47 0.176 . . . . 1.0 111.013 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.1 pt20 -61.26 158.39 14.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.147 . . . . 1.0 110.319 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 2.4 tppp? -78.81 101.51 7.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.128 . . . . 1.0 109.343 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 179.13 -63.18 0.08 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.521 1.138 . . . . 1.0 111.007 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 19.6 p30 -95.14 134.56 37.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 0.778 . . . . 1.0 109.323 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.464 ' CG ' ' N ' ' A' ' 7' ' ' ARG . 34.2 p90 -138.06 -45.05 0.52 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.096 . . . . 1.0 111.006 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.464 ' N ' ' CG ' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -100.81 76.06 1.76 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 1.0 110.342 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 17.2 m120 60.42 -84.38 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 1.0 109.3 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.45 ' N ' ' O ' ' A' ' 7' ' ' ARG . 0.0 OUTLIER -178.18 -64.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 1.0 110.296 -179.974 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.463 ' O ' ' CB ' ' A' ' 11' ' ' LYS . 1.9 ptp180 -65.27 174.41 2.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 1.0 110.28 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.463 ' CB ' ' O ' ' A' ' 10' ' ' ARG . 0.5 OUTLIER 86.27 162.31 0.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 1.0 109.275 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.645 ' O ' HG22 ' A' ' 13' ' ' VAL . 70.6 p 46.93 -164.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 1.0 110.388 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.682 HG21 HG23 ' A' ' 24' ' ' ILE . 15.6 m 48.25 -174.4 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.55 1.156 . . . . 1.0 109.29 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' LYS . . . . . 0.56 ' HD2' ' CD1' ' A' ' 16' ' ' PHE . 0.0 OUTLIER -147.86 143.5 27.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 1.0 109.33 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.477 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 52.9 t -86.17 114.68 23.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 1.0 108.293 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.56 ' CD1' ' HD2' ' A' ' 14' ' ' LYS . 40.8 m-85 -86.19 11.7 11.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 1.0 111.033 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 4.7 t30 -102.64 -43.11 5.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.122 . . . . 1.0 109.321 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 15.2 p -107.39 -38.29 5.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.15 . . . . 1.0 108.295 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 101.1 25.15 8.52 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.461 1.1 . . . . 1.0 110.993 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -102.39 122.42 44.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 0.772 . . . . 1.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -72.51 131.27 42.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 1.0 110.292 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 136.32 -45.03 1.11 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.499 1.124 . . . . 1.0 110.986 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.477 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 37.2 p-80 -118.75 176.09 5.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 0.741 . . . . 1.0 109.599 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.682 HG23 HG21 ' A' ' 13' ' ' VAL . 22.6 pt -115.13 169.11 6.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.453 1.096 . . . . 1.0 109.323 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.96 -35.79 79.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 1.0 109.331 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 tppp? -68.28 -19.27 64.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.156 . . . . 1.0 109.278 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -109.96 15.8 22.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.116 . . . . 1.0 109.271 -179.929 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.6 t -76.19 113.4 13.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 1.0 108.29 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.66 1.72 21.9 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.541 1.15 . . . . 1.0 110.314 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -125.75 85.06 59.69 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 1.0 109.322 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -179.81 5.35 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.474 1.776 . . . . 1.0 110.993 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.543 ' NE ' ' HZ2' ' A' ' 33' ' ' LYS . 13.1 ptt180 179.57 165.21 1.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 1.0 110.29 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.543 ' HZ2' ' NE ' ' A' ' 32' ' ' ARG . 0.4 OUTLIER 40.5 -104.31 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 1.0 109.295 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 40.67 39.66 0.8 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 1.0 109.295 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.429 ' CA ' ' HA ' ' A' ' 42' ' ' GLU . . . -94.93 129.54 9.94 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.531 1.145 . . . . 1.0 111.005 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.0 t -47.98 114.36 0.91 Allowed 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.286 -1.005 . . . . 1.0 108.286 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 10.5 m95 -91.22 14.74 13.49 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.993 -1.114 . . . . 1.0 107.993 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.45 ' NZ ' ' O ' ' A' ' 52' ' ' ARG . 1.3 tttt -106.38 -44.14 4.6 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 1.143 . . . . 1.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.503 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 25.5 p -108.23 -23.18 12.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 1.0 108.268 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 99.84 -12.31 60.89 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.542 1.152 . . . . 1.0 111.005 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -56.09 101.11 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 0.781 . . . . 1.0 109.298 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 42' ' ' GLU . . . . . 0.429 ' HA ' ' CA ' ' A' ' 35' ' ' GLY . 0.4 OUTLIER -76.43 66.9 2.55 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.494 1.122 . . . . 1.0 110.328 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -170.29 -60.63 0.04 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.536 1.148 . . . . 1.0 111.027 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.503 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 0.9 OUTLIER -84.86 165.96 17.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 0.778 . . . . 1.0 109.583 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 49' ' ' CYS . 44.0 mm-40 -121.95 -178.74 3.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 1.0 110.282 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.9 tpt -60.11 -38.94 84.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 1.0 111.027 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 36.3 tttt -65.31 -20.31 66.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 1.0 109.294 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -121.13 16.75 11.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 1.0 109.32 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 45' ' ' GLN . 46.6 t -89.08 109.23 20.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.134 . . . . 1.0 108.29 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 68.0 p -81.06 3.75 22.18 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 1.0 110.397 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -93.15 146.19 23.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 1.0 110.333 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 52' ' ' ARG . . . . . 0.45 ' O ' ' NZ ' ' A' ' 38' ' ' LYS . 1.7 ttp85 -116.82 -60.16 1.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 1.0 110.249 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' GLN . . . . . 0.537 ' O ' ' HB3' ' A' ' 54' ' ' ALA . 8.8 tp-100 -128.94 58.65 1.59 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 1.0 110.314 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' ALA . . . . . 0.537 ' HB3' ' O ' ' A' ' 53' ' ' GLN . . . 74.32 -62.18 0.47 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 1.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 1.0 109.338 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.507 0.194 . . . . 1.0 110.999 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 179.88 -59.2 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.137 . . . . 1.0 110.302 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -168.41 -62.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 1.0 109.293 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -158.13 136.62 4.88 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.516 1.135 . . . . 1.0 111.009 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.579 ' O ' ' CD1' ' A' ' 6' ' ' PHE . 0.8 OUTLIER 176.28 113.81 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 0.757 . . . . 1.0 109.335 -179.954 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.579 ' CD1' ' O ' ' A' ' 5' ' ' ASN . 50.3 p90 41.77 -164.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 1.0 110.993 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 71.94 -61.28 0.5 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 1.0 110.32 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 14.9 t-20 -137.85 -52.59 0.63 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.11 . . . . 1.0 109.31 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.7 tp-100 -69.35 80.29 0.37 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 1.0 110.277 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -172.19 83.68 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 1.0 110.31 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -117.91 139.44 51.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.439 1.087 . . . . 1.0 109.292 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 54.1 m -147.29 152.44 38.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 1.0 110.41 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.687 HG21 HG23 ' A' ' 24' ' ' ILE . 12.8 m -41.85 160.44 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 1.0 109.342 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 14.6 ptpt -115.53 132.32 56.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 1.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 48.8 t -80.39 110.71 16.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 1.0 108.277 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.47 8.59 21.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 1.124 . . . . 1.0 111.035 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 22.7 t-20 -97.19 -42.72 7.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.087 . . . . 1.0 109.297 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 25.7 p -108.17 -39.16 5.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 1.0 108.328 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 103.98 28.04 6.04 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.511 1.132 . . . . 1.0 111.013 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -117.88 137.84 52.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 0.74 . . . . 1.0 109.348 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -84.6 139.9 31.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.153 . . . . 1.0 110.316 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 136.11 -17.32 3.85 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.53 1.143 . . . . 1.0 110.993 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 56.6 p-80 -155.07 173.44 16.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 0.774 . . . . 1.0 109.601 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.687 HG23 HG21 ' A' ' 13' ' ' VAL . 39.8 pt -102.52 164.08 3.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.562 1.164 . . . . 1.0 109.332 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.68 -43.16 84.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 1.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 27.2 ttpt -62.44 -18.61 62.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 1.0 109.312 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -116.32 32.07 6.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 1.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 46.3 t -82.23 119.19 23.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 1.0 108.345 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -106.12 0.24 25.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 1.0 110.32 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 60.02 153.63 0.1 OUTLIER Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 1.0 109.294 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.93 162.03 37.96 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.452 1.764 . . . . 1.0 111.029 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.8 mtt180 -108.2 -91.01 0.44 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 1.0 110.344 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -176.28 168.82 2.79 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 1.0 109.321 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 71.88 -60.16 0.53 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.1 . . . . 1.0 109.285 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.479 ' CA ' ' HA ' ' A' ' 42' ' ' GLU . . . -45.86 172.4 0.02 OUTLIER Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.469 1.106 . . . . 1.0 110.988 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.3 t -60.44 114.13 2.78 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.291 -1.003 . . . . 1.0 108.291 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 1.5 t90 -91.17 14.5 14.07 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.57 1.169 . . . . 1.0 107.98 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.457 ' CE ' ' HB3' ' A' ' 52' ' ' ARG . 11.2 tttt -105.64 -43.94 4.8 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.509 1.13 . . . . 1.0 109.3 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.49 ' CB ' ' OE1' ' A' ' 51' ' ' GLU . 24.8 p -108.09 -24.68 11.46 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 1.0 108.261 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.03 12.86 55.98 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.514 1.134 . . . . 1.0 110.983 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.405 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 1.5 tttp -100.47 119.49 38.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 0.765 . . . . 1.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 42' ' ' GLU . . . . . 0.479 ' HA ' ' CA ' ' A' ' 35' ' ' GLY . 6.7 pt-20 -82.94 135.04 35.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 1.0 110.323 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 125.03 -14.87 7.43 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.527 1.142 . . . . 1.0 110.977 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.405 ' CE1' ' HB3' ' A' ' 41' ' ' LYS . 5.4 p-80 -146.9 -176.64 5.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 1.0 109.596 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.403 ' OE1' ' C ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -159.63 -167.3 1.97 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 1.0 110.292 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 46' ' ' MET . . . . . 0.416 ' C ' ' N ' ' A' ' 48' ' ' ASP . 0.0 OUTLIER -49.84 -36.95 28.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 1.0 111.003 179.958 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 47' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 46' ' ' MET . 8.3 tttt -39.79 -30.89 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 1.0 109.286 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 48' ' ' ASP . . . . . 0.416 ' N ' ' C ' ' A' ' 46' ' ' MET . 6.6 t0 -155.14 45.14 0.49 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 1.0 109.285 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.412 ' CB ' ' HA ' ' A' ' 46' ' ' MET . 49.2 t -90.27 109.54 20.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 1.0 108.281 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 95.7 m -77.82 1.24 20.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.125 . . . . 1.0 110.371 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 51' ' ' GLU . . . . . 0.49 ' OE1' ' CB ' ' A' ' 39' ' ' CYS . 1.1 tt0 -110.98 153.2 25.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 1.0 110.324 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 52' ' ' ARG . . . . . 0.457 ' HB3' ' CE ' ' A' ' 38' ' ' LYS . 0.1 OUTLIER 65.25 129.22 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.518 1.136 . . . . 1.0 110.351 -179.966 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 1.6 mp0 63.91 -76.98 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 1.0 110.305 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 52' ' ' ARG . . . -46.23 -60.57 2.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.13 . . . . 1.0 109.276 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 20.5 t-20 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 1.0 109.299 179.983 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.1 ptt? . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.499 0.19 . . . . 1.0 111.013 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -120.88 -59.62 1.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 1.0 110.291 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 74.34 -66.43 0.3 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 1.0 109.363 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -46.54 165.92 0.09 OUTLIER Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.533 1.146 . . . . 1.0 110.962 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 6.0 p-10 -159.96 -50.93 0.05 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 0.776 . . . . 1.0 109.316 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -124.46 139.73 53.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 1.0 111.011 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 19.4 ptp180 -179.54 170.59 1.3 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 1.0 110.289 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 2.5 p30 -41.56 -50.98 4.02 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.539 1.149 . . . . 1.0 109.274 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 70.93 61.18 0.18 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.102 . . . . 1.0 110.296 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 4.4 mtp85 -134.16 -69.77 0.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.551 1.157 . . . . 1.0 110.254 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 5.6 mmmt -109.28 -15.86 14.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 1.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.71 HG23 HG22 ' A' ' 13' ' ' VAL . 1.3 t -38.79 -47.73 1.43 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 1.0 110.383 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.71 HG22 HG23 ' A' ' 12' ' ' THR . 4.3 m -146.84 160.8 9.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.107 . . . . 1.0 109.32 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -134.87 144.33 47.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 1.0 109.279 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.43 ' N ' ' O ' ' A' ' 23' ' ' HIS . 50.9 t -82.58 118.61 23.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 1.0 108.316 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -88.81 7.78 32.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 1.0 111.014 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 17.1 t-20 -97.83 -42.26 7.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 1.0 109.317 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 14.6 p -108.68 -34.32 6.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 1.0 108.301 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.86 13.65 39.48 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.465 1.103 . . . . 1.0 111.059 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.11 131.37 37.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.763 . . . . 1.0 109.251 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -79.64 133.13 36.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 1.0 110.302 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 139.3 -45.92 0.99 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.553 1.158 . . . . 1.0 110.956 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.43 ' O ' ' N ' ' A' ' 15' ' ' CYS . 41.4 p-80 -120.99 176.12 5.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 0.768 . . . . 1.0 109.586 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.417 ' CG1' ' HB2' ' A' ' 27' ' ' ASN . 28.3 pt -111.12 164.8 6.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 1.0 109.338 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.73 -42.18 83.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 1.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.06 -18.79 63.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 1.0 109.275 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.417 ' HB2' ' CG1' ' A' ' 24' ' ' ILE . 0.2 OUTLIER -112.03 21.98 15.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.541 1.151 . . . . 1.0 109.296 179.969 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 34.1 t -82.02 113.9 20.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 1.0 108.332 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -80.58 4.08 19.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 1.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.436 ' HB1' ' HD3' ' A' ' 32' ' ' ARG . . . -122.79 76.88 48.47 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.507 1.129 . . . . 1.0 109.279 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 85.37 1.54 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.503 1.791 . . . . 1.0 111.006 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.436 ' HD3' ' HB1' ' A' ' 30' ' ' ALA . 0.0 OUTLIER -165.54 94.2 0.6 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 1.0 110.302 -179.955 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.49 78.3 1.46 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 1.0 109.333 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 75.24 -76.34 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 1.0 109.335 -179.93 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -139.65 -163.43 9.5 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.517 1.135 . . . . 1.0 110.997 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 31.3 t -65.78 114.24 4.9 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.28 -1.007 . . . . 1.0 108.28 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -91.15 14.42 14.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 1.0 108.012 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.24 -43.91 4.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 1.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 24.2 p -107.99 -25.01 11.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 1.0 108.31 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 95.13 -5.28 68.25 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.483 1.114 . . . . 1.0 110.998 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.3 mptt -83.01 151.56 25.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 0.792 . . . . 1.0 109.28 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 4.0 pt-20 -106.11 160.87 14.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 1.0 110.297 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 87.92 18.61 55.82 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.559 1.162 . . . . 1.0 110.978 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' HIS . . . . . . . . . . . . . 1.1 p-80 -176.57 168.07 2.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 0.759 . . . . 1.0 109.592 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 3.6 mt-30 -153.22 -175.51 5.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 1.0 110.329 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 46' ' ' MET . . . . . 0.447 ' C ' ' N ' ' A' ' 48' ' ' ASP . 3.0 ppp? -50.41 -40.96 51.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.102 . . . . 1.0 110.986 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -40.02 -30.25 0.09 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.134 . . . . 1.0 109.333 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 48' ' ' ASP . . . . . 0.447 ' N ' ' C ' ' A' ' 46' ' ' MET . 4.2 t70 -156.21 40.05 0.36 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.568 1.168 . . . . 1.0 109.261 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.451 ' SG ' ' N ' ' A' ' 50' ' ' THR . 34.7 t -73.55 -103.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 1.0 108.278 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 50' ' ' THR . . . . . 0.451 ' N ' ' SG ' ' A' ' 49' ' ' CYS . 2.4 p 51.78 19.55 0.96 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 1.0 110.41 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -78.29 -152.44 0.06 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.556 1.16 . . . . 1.0 110.317 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 52' ' ' ARG . . . . . 0.442 ' NH1' ' O ' ' A' ' 55' ' ' ASN . 4.4 ttp85 -122.48 154.75 37.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 1.0 110.262 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 53' ' ' GLN . . . . . 0.444 ' O ' ' N ' ' A' ' 55' ' ' ASN . 0.0 OUTLIER -162.36 135.66 6.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 1.0 110.328 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 64.63 -77.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 1.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 55' ' ' ASN . . . . . 0.444 ' N ' ' O ' ' A' ' 53' ' ' GLN . 2.8 m-20 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.1 . . . . 1.0 109.267 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.1 ttt . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.47 0.176 . . . . 1.0 111.015 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.54 ' O ' ' ND2' ' A' ' 5' ' ' ASN . 0.0 OUTLIER 179.75 172.94 0.95 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 1.0 110.279 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.58 -30.54 69.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 1.0 109.289 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -69.08 59.29 0.56 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.525 1.141 . . . . 1.0 110.98 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.54 ' ND2' ' O ' ' A' ' 2' ' ' GLN . 0.9 OUTLIER 170.66 139.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 0.768 . . . . 1.0 109.33 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 92.6 m-85 55.56 102.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 1.0 111.054 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 6.5 ptm180 -170.03 57.76 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 1.0 110.292 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 53.1 m-80 -139.92 93.44 2.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 1.0 109.295 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 19.7 pt20 -152.77 120.58 6.09 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 1.15 . . . . 1.0 110.316 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -121.9 141.14 51.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 1.0 110.247 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.2 110.72 0.39 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 1.0 109.284 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 t -95.01 145.77 24.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 1.0 110.381 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 6.4 m -141.0 161.21 23.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.508 1.13 . . . . 1.0 109.302 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' LYS . . . . . 0.525 ' HE3' ' CZ ' ' A' ' 16' ' ' PHE . 24.9 pttt -121.89 133.83 54.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 1.0 109.301 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.7 t -85.12 114.4 22.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 1.0 108.33 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.525 ' CZ ' ' HE3' ' A' ' 14' ' ' LYS . 0.1 OUTLIER -87.63 7.78 28.29 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.493 1.12 . . . . 1.0 110.951 -179.965 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 19.9 t-20 -96.55 -40.83 8.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.137 . . . . 1.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 22.1 p -110.04 -38.78 5.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.12 . . . . 1.0 108.329 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 100.81 27.49 7.45 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.53 1.144 . . . . 1.0 111.005 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.94 139.52 50.16 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 0.755 . . . . 1.0 109.309 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -83.21 146.89 28.34 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.133 . . . . 1.0 110.335 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 120.54 3.77 11.16 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.425 1.078 . . . . 1.0 111.004 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 32.0 p-80 -175.08 -179.94 1.46 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 0.756 . . . . 1.0 109.633 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 27.7 pt -120.36 168.92 12.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 1.0 109.335 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.92 -37.24 76.2 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 1.0 109.284 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.9 tttp -67.97 -19.8 64.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.127 . . . . 1.0 109.265 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -108.54 15.9 23.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.103 . . . . 1.0 109.284 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.7 t -80.92 116.8 21.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 1.0 108.298 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 6.8 mmm-85 -83.52 3.49 32.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.138 . . . . 1.0 110.311 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -117.49 82.26 15.22 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.125 . . . . 1.0 109.307 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 141.39 26.51 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.529 1.805 . . . . 1.0 110.996 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 18.9 ttm-85 -147.46 102.53 3.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 1.0 110.286 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -50.68 -73.12 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 1.0 109.339 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 76.96 -148.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 1.0 109.353 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -117.29 -166.68 14.14 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.516 1.135 . . . . 1.0 110.993 179.939 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 26.4 t -86.55 114.51 23.34 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.278 -1.008 . . . . 1.0 108.278 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -91.08 14.48 13.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 1.0 108.0 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.464 ' HD3' ' CE ' ' A' ' 46' ' ' MET . 4.8 tptt -104.8 -43.88 4.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 1.0 109.328 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.456 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 16.6 p -108.16 -24.45 11.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 1.0 108.265 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 92.81 3.26 66.27 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.456 1.097 . . . . 1.0 110.988 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.9 mmtp -90.38 140.59 29.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 0.776 . . . . 1.0 109.272 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 4.6 pt-20 -102.57 146.52 28.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 1.0 110.252 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 105.95 16.49 15.18 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.498 1.124 . . . . 1.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.472 ' C ' ' CD2' ' A' ' 44' ' ' HIS . 0.6 OUTLIER -168.21 162.85 13.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 0.793 . . . . 1.0 109.618 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 9.7 pt20 -128.22 -174.77 3.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 1.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 46' ' ' MET . . . . . 0.464 ' CE ' ' HD3' ' A' ' 38' ' ' LYS . 28.4 tpp -59.91 -37.21 78.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.1 . . . . 1.0 111.018 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 4.4 tptt -64.2 -20.8 66.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 1.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -123.13 16.23 9.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 1.0 109.335 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 45' ' ' GLN . 48.9 t -89.83 109.35 20.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 1.0 108.291 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 18.3 p -78.82 2.45 19.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 1.0 110.437 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -126.37 177.97 6.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 1.0 110.29 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 52' ' ' ARG . . . . . 0.403 ' CD ' ' HE2' ' A' ' 38' ' ' LYS . 0.0 OUTLIER -157.33 169.17 25.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 1.0 110.275 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 53' ' ' GLN . . . . . 0.545 ' O ' ' HB3' ' A' ' 54' ' ' ALA . 1.4 mt-30 -69.11 -59.24 3.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 1.0 110.304 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 54' ' ' ALA . . . . . 0.545 ' HB3' ' O ' ' A' ' 53' ' ' GLN . . . 74.54 -62.03 0.47 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.503 1.127 . . . . 1.0 109.284 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 26.9 p30 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.085 . . . . 1.0 109.274 -179.977 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.491 0.186 . . . . 1.0 111.024 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 27.8 mm-40 -90.77 -74.31 0.5 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 1.0 110.292 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -136.29 -63.04 0.65 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 1.0 109.285 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -78.21 -168.44 32.79 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.477 1.111 . . . . 1.0 111.012 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 64.9 t30 -132.42 160.7 35.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.525 0.78 . . . . 1.0 109.313 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.436 ' C ' ' CG ' ' A' ' 7' ' ' ARG . 19.2 t80 -94.87 170.66 9.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 1.0 111.033 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.436 ' CG ' ' C ' ' A' ' 6' ' ' PHE . 4.5 ptt85 38.98 76.48 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 1.0 110.278 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 6.0 p-10 -143.02 -49.86 0.34 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 1.0 109.28 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.4 tp-100 60.26 159.46 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.15 . . . . 1.0 110.303 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 4.2 mpp_? -55.77 107.84 0.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 1.0 110.268 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -51.29 164.85 0.16 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.095 . . . . 1.0 109.319 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 18.6 m -110.75 100.29 9.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 1.0 110.397 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.408 ' HB ' HG23 ' A' ' 24' ' ' ILE . 9.8 m -128.31 155.52 40.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 1.0 109.285 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.47 126.24 46.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 1.0 109.26 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.58 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 50.7 t -79.43 111.06 15.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 1.0 108.29 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -82.46 7.78 13.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 1.0 111.017 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -97.86 -56.98 2.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 1.0 109.328 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 20.7 p -93.48 -32.86 14.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 1.0 108.304 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 95.11 25.59 14.07 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.513 1.133 . . . . 1.0 110.984 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.7 mtpt -114.67 135.71 53.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.435 0.726 . . . . 1.0 109.265 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.4 pm0 -80.79 147.86 30.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 1.0 110.339 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 122.13 -4.5 10.46 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.476 1.11 . . . . 1.0 110.986 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.58 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 21.9 p-80 -165.71 156.69 13.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 0.773 . . . . 1.0 109.555 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.465 HG13 ' CB ' ' A' ' 27' ' ' ASN . 9.7 pt -92.54 159.79 2.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 1.0 109.333 179.941 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.47 -38.64 87.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 1.0 109.295 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -66.37 -18.81 65.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 1.0 109.317 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.465 ' CB ' HG13 ' A' ' 24' ' ' ILE . 6.8 t-20 -118.67 22.2 12.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 1.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.498 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 36.9 t -64.43 108.17 1.56 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 1.0 108.244 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 6.6 ptm180 -92.1 13.9 17.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 1.0 110.304 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -115.68 91.05 28.51 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.093 . . . . 1.0 109.326 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 64.36 6.04 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.516 1.798 . . . . 1.0 111.001 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -161.77 92.39 0.86 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.527 1.142 . . . . 1.0 110.325 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 13.9 pttt -62.54 -25.04 67.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 1.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -153.86 128.35 9.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 1.0 109.314 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 159.13 124.98 0.78 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.511 1.132 . . . . 1.0 110.969 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.0 t -68.21 114.22 6.51 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.329 -0.989 . . . . 1.0 108.329 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.5 ' HA ' ' CE3' ' A' ' 37' ' ' TRP . 0.0 OUTLIER -91.19 14.27 14.74 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 1.0 107.995 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.02 -43.95 4.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 1.0 109.325 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.53 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 23.4 p -108.1 -25.31 11.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 1.0 108.279 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 90.88 19.09 44.74 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.511 1.132 . . . . 1.0 111.052 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.558 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 0.0 OUTLIER -91.06 121.63 33.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 0.772 . . . . 1.0 109.298 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 42' ' ' GLU . . . . . 0.437 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 1.0 OUTLIER -86.13 95.9 9.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 1.0 110.333 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 162.65 -58.77 0.29 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.535 1.147 . . . . 1.0 110.97 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.558 ' CE1' ' HB3' ' A' ' 41' ' ' LYS . 9.4 p-80 -92.81 166.81 12.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 0.756 . . . . 1.0 109.617 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 5.5 mm100 -121.35 172.47 8.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 1.0 110.307 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 2.1 ttt -59.41 -40.6 87.21 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.509 1.131 . . . . 1.0 111.003 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.92 -19.67 65.95 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 1.0 109.334 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -120.27 18.06 12.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 1.0 109.299 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 45' ' ' GLN . 45.6 t -88.81 109.62 20.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 1.0 108.306 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 50' ' ' THR . . . . . 0.468 ' CG2' ' O ' ' A' ' 53' ' ' GLN . 8.8 t -80.92 2.2 27.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 1.0 110.363 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 65.14 164.81 0.16 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 1.0 110.318 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 15.7 mmt85 61.94 -86.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 1.0 110.29 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' GLN . . . . . 0.468 ' O ' ' CG2' ' A' ' 50' ' ' THR . 0.1 OUTLIER -119.47 130.72 55.38 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 1.0 110.316 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 54' ' ' ALA . . . . . 0.489 ' HB2' ' CE1' ' A' ' 44' ' ' HIS . . . -87.46 96.4 10.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 1.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 26.8 p30 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.478 1.111 . . . . 1.0 109.295 179.965 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.519 0.199 . . . . 1.0 111.013 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -150.96 64.52 0.91 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 1.0 110.31 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -148.34 117.17 6.7 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.513 1.133 . . . . 1.0 109.339 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.74 -117.21 9.58 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.478 1.111 . . . . 1.0 110.988 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.564 ' HB2' ' CD2' ' A' ' 6' ' ' PHE . 2.4 p-10 -112.23 -55.72 2.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.442 0.73 . . . . 1.0 109.289 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.564 ' CD2' ' HB2' ' A' ' 5' ' ' ASN . 16.2 p90 176.73 -41.18 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.557 1.16 . . . . 1.0 110.952 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.553 ' N ' ' CD1' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -96.02 115.62 27.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 1.0 110.313 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 5.8 m120 -150.13 111.15 4.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 1.0 109.339 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 40.3 mt-30 64.6 163.16 0.13 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 1.0 110.304 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.408 ' O ' ' CG ' ' A' ' 10' ' ' ARG . 10.5 ptt180 -92.99 57.15 2.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 1.0 110.288 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.3 tttp -92.44 -64.48 1.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 1.0 109.31 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 9.6 t -171.24 150.32 2.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 1.0 110.411 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 16.9 m -150.58 157.52 5.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 1.0 109.303 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.98 131.2 57.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.135 . . . . 1.0 109.277 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.42 ' N ' ' O ' ' A' ' 23' ' ' HIS . 42.4 t -75.4 113.72 13.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 1.0 108.309 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -86.82 10.57 15.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 1.0 110.981 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 9.3 t30 -99.66 -41.56 7.26 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 1.0 109.319 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 22.8 p -110.09 -38.29 5.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 1.0 108.295 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.47 25.91 7.53 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.515 1.134 . . . . 1.0 111.02 -179.952 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.19 140.45 48.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 0.77 . . . . 1.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -82.17 145.13 30.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 1.0 110.285 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 123.87 0.44 9.07 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.51 1.132 . . . . 1.0 111.003 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.42 ' O ' ' N ' ' A' ' 15' ' ' CYS . 43.2 p-80 -175.13 171.01 3.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.433 0.726 . . . . 1.0 109.633 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 32.0 pt -106.5 167.82 3.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 1.0 109.298 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.66 -43.29 84.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 1.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 19.6 ttpp -64.77 -18.54 65.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 1.0 109.287 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.4 t30 -109.48 18.47 20.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 1.0 109.312 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.411 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 35.4 t -76.05 112.8 12.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 1.0 108.307 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.05 0.23 22.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 1.0 110.305 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -115.78 91.72 31.46 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 1.0 109.285 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.94 -61.22 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.482 1.78 . . . . 1.0 111.025 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -158.11 156.23 30.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 1.0 110.27 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 11.0 pttt 40.47 -148.81 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 1.0 109.308 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 14.0 ptpt -171.71 163.72 6.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 1.0 109.295 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -104.23 165.18 14.97 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.578 1.174 . . . . 1.0 111.001 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.3 t -62.34 114.52 3.54 Favored 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 108.289 -1.004 . . . . 1.0 108.289 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 5.4 m0 -91.08 14.28 14.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 1.0 108.01 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.473 ' HZ3' ' HB2' ' A' ' 52' ' ' ARG . 0.1 OUTLIER -104.38 -43.99 5.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 1.0 109.347 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.475 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 15.8 p -108.03 -25.2 11.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 1.0 108.286 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 92.17 16.53 50.19 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.509 1.131 . . . . 1.0 110.996 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.41 123.6 42.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 0.776 . . . . 1.0 109.316 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -88.24 119.37 28.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 1.0 110.255 -179.936 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 144.88 -48.01 0.73 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.499 1.124 . . . . 1.0 110.991 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.475 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 17.0 p-80 -104.83 164.41 11.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 0.753 . . . . 1.0 109.605 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.436 ' O ' ' N ' ' A' ' 49' ' ' CYS . 3.1 mp0 -120.36 -174.75 2.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 1.0 110.284 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -59.91 -39.97 87.23 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 1.0 110.998 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 3.2 tttm -66.0 -19.14 65.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.55 1.156 . . . . 1.0 109.337 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 14.2 t70 -121.03 17.27 11.68 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.565 1.165 . . . . 1.0 109.276 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 45' ' ' GLN . 43.7 t -88.32 108.99 19.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 1.0 108.311 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 50' ' ' THR . . . . . 0.437 ' O ' HG22 ' A' ' 50' ' ' THR . 23.9 m -82.16 4.55 22.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.14 . . . . 1.0 110.388 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -97.94 96.61 8.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 1.0 110.319 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' ARG . . . . . 0.473 ' HB2' ' HZ3' ' A' ' 38' ' ' LYS . 4.1 tpp180 -173.84 146.17 1.21 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 1.0 110.31 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 4.5 tt0 48.04 71.86 0.31 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 1.0 110.286 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -76.36 70.21 2.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.105 . . . . 1.0 109.28 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 8.4 m120 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 1.0 109.268 179.947 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.594 ' SD ' HG21 ' A' ' 12' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.487 0.184 . . . . 1.0 111.019 . . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.67 -26.5 68.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 1.0 110.279 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 6.7 tmtm? -166.92 -67.97 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 1.168 . . . . 1.0 109.336 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.476 ' O ' ' CB ' ' A' ' 5' ' ' ASN . . . -154.84 -87.56 0.06 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.509 1.131 . . . . 1.0 111.021 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.476 ' CB ' ' O ' ' A' ' 4' ' ' GLY . 3.7 t30 80.58 -55.67 0.33 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.552 0.795 . . . . 1.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -92.33 86.51 5.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 1.0 110.937 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.84 87.47 2.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 1.0 110.314 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 34.9 p-10 -172.73 104.98 0.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 1.0 109.321 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 53.33 101.81 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.495 1.122 . . . . 1.0 110.284 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 63.9 130.81 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 1.0 110.326 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 4.3 mtmp? -59.55 -61.07 2.89 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 1.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.594 HG21 ' SD ' ' A' ' 1' ' ' MET . 40.7 p -131.16 165.02 24.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 1.0 110.386 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.633 HG23 ' N ' ' A' ' 23' ' ' HIS . 17.3 m -138.55 154.92 27.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 1.0 109.285 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -128.25 128.29 44.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 1.0 109.321 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.3 t -85.19 110.86 19.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 1.0 108.304 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -85.5 11.52 10.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 1.0 110.986 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 13.2 t30 -99.85 -45.45 5.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 1.0 109.322 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 20.8 p -107.1 -36.91 6.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 1.141 . . . . 1.0 108.29 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.62 24.93 7.94 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.533 1.145 . . . . 1.0 110.964 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.8 mttp -115.22 139.18 50.16 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.469 0.747 . . . . 1.0 109.312 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.8 pt-20 -81.03 157.68 25.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 1.0 110.322 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 108.03 3.81 33.77 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.514 1.134 . . . . 1.0 110.97 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.633 ' N ' HG23 ' A' ' 13' ' ' VAL . 33.5 p-80 -175.39 161.27 2.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 0.746 . . . . 1.0 109.631 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 42.3 pt -100.75 167.26 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 1.0 109.277 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.76 -41.86 91.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 1.0 109.341 179.943 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 11.0 tttm -62.48 -18.55 62.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 1.0 109.338 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -111.15 22.57 15.09 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.446 1.091 . . . . 1.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.51 ' SG ' ' HB2' ' A' ' 30' ' ' ALA . 29.6 t -84.75 113.06 21.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 1.0 108.255 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ARG . . . . . 0.413 ' O ' ' C ' ' A' ' 30' ' ' ALA . 0.0 OUTLIER -81.16 3.39 23.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 1.0 110.302 179.966 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.51 ' HB2' ' SG ' ' A' ' 28' ' ' CYS . . . -39.55 99.91 0.2 Allowed Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 1.0 109.272 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' PRO . . . . . 0.403 ' N ' ' O ' ' A' ' 29' ' ' ARG . 18.4 Cg_endo -74.96 175.4 11.27 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.478 1.778 . . . . 1.0 111.021 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.4 mtp180 61.89 105.65 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 1.104 . . . . 1.0 110.292 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 20.7 ptmt -51.17 115.22 1.45 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 1.0 109.31 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 7.1 mmtp -119.04 68.19 0.79 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.12 . . . . 1.0 109.296 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -72.11 142.78 33.59 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.461 1.101 . . . . 1.0 111.051 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.447 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 25.5 t -63.11 114.51 3.77 Favored 'General case' 0 C--N 1.324 -0.523 0 N-CA-C 108.323 -0.992 . . . . 1.0 108.323 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -90.92 14.15 14.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 1.0 108.03 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -103.62 -43.72 5.29 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 1.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.484 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 10.3 p -108.13 -26.98 10.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 1.0 108.298 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.87 17.47 37.96 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.462 1.101 . . . . 1.0 111.014 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.23 112.24 24.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 0.786 . . . . 1.0 109.347 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -77.06 91.21 3.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 1.0 110.274 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 178.0 -62.38 0.09 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.488 1.117 . . . . 1.0 111.006 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.535 ' CD2' ' HA ' ' A' ' 49' ' ' CYS . 20.4 p-80 -89.5 162.0 15.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 0.778 . . . . 1.0 109.565 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 30.5 mt-30 -100.24 173.55 6.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 1.0 110.297 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 10.1 mtm -59.0 -41.32 87.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 1.0 110.984 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.15 -18.85 65.46 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.128 . . . . 1.0 109.291 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -115.21 19.22 15.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 1.0 109.289 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.535 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 53.5 t -65.59 107.08 1.61 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 1.0 108.336 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 13.5 t -68.83 -7.72 36.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 1.0 110.388 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 2.1 tm-20 -77.79 -56.63 4.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.556 1.16 . . . . 1.0 110.302 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -44.13 -50.48 8.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 1.0 110.291 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 53' ' ' GLN . . . . . 0.411 ' OE1' ' N ' ' A' ' 55' ' ' ASN . 0.0 OUTLIER -74.62 -30.01 61.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 1.0 110.264 -179.963 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 52.89 68.89 0.76 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 1.0 109.298 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' ASN . . . . . 0.411 ' N ' ' OE1' ' A' ' 53' ' ' GLN . 2.3 p-10 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 1.0 109.288 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.487 ' O ' ' CB ' ' A' ' 2' ' ' GLN . 19.4 ptp . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.48 0.181 . . . . 1.0 110.998 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.487 ' CB ' ' O ' ' A' ' 1' ' ' MET . 0.6 OUTLIER 85.35 -1.35 0.81 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 1.0 110.27 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -59.16 -158.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 1.0 109.276 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -54.57 -107.36 0.01 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.507 1.129 . . . . 1.0 111.026 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.424 ' O ' ' N ' ' A' ' 7' ' ' ARG . 17.8 p30 -76.96 62.28 2.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 0.738 . . . . 1.0 109.316 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER 67.81 -65.65 0.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 1.0 111.045 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.424 ' N ' ' O ' ' A' ' 5' ' ' ASN . 4.3 ptm180 170.18 51.52 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 1.0 110.311 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -133.35 164.23 27.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 1.0 109.353 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.406 ' O ' ' CB ' ' A' ' 10' ' ' ARG . 47.5 tt0 60.92 143.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 1.0 110.331 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.406 ' CB ' ' O ' ' A' ' 9' ' ' GLN . 5.8 ttt180 76.89 -61.36 0.44 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 1.0 110.316 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 tpmp? 71.93 -68.66 0.21 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 1.0 109.287 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 3.0 m 60.48 147.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 1.0 110.388 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 29.5 m -142.53 156.04 18.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 1.0 109.295 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.17 142.12 51.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 1.0 109.289 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.574 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 45.4 t -74.14 115.63 13.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 1.0 108.31 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 22.2 t80 -87.51 12.59 11.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 1.0 110.961 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 47.0 t-20 -105.75 -46.86 4.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 1.158 . . . . 1.0 109.305 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 23.4 p -104.32 -29.77 10.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 1.0 108.334 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.79 -7.22 60.86 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.465 1.103 . . . . 1.0 111.014 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.35 121.8 19.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 0.777 . . . . 1.0 109.335 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.5 pt-20 -74.42 133.74 42.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 1.0 110.255 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 142.13 -48.04 0.8 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.554 1.159 . . . . 1.0 111.007 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.574 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 57.1 p-80 -115.74 178.29 4.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 0.753 . . . . 1.0 109.596 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.435 HG13 ' CB ' ' A' ' 27' ' ' ASN . 2.1 pt -107.16 159.49 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 1.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.06 -43.36 91.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.432 1.083 . . . . 1.0 109.302 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 tmmm? -61.18 -21.79 64.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 1.0 109.327 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.435 ' CB ' HG13 ' A' ' 24' ' ' ILE . 12.6 t30 -116.43 34.28 5.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 1.0 109.36 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 51.9 t -78.21 122.32 25.53 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.468 1.105 . . . . 1.0 108.267 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -105.68 -0.59 25.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 1.0 110.274 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 40.64 81.14 0.25 Allowed Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 1.0 109.327 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 -40.18 0.99 Allowed 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.478 1.778 . . . . 1.0 111.032 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 5.0 ttm-85 71.01 -59.31 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 1.087 . . . . 1.0 110.334 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.498 ' O ' ' CG ' ' A' ' 34' ' ' LYS . 6.8 ptmt -46.77 167.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 1.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.498 ' CG ' ' O ' ' A' ' 33' ' ' LYS . 0.0 OUTLIER 51.08 179.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.449 1.093 . . . . 1.0 109.298 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.409 ' N ' ' HA ' ' A' ' 42' ' ' GLU . . . -168.37 -119.57 0.49 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.472 1.108 . . . . 1.0 110.97 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.579 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 41.8 t -43.16 120.67 1.91 Allowed 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 108.319 -0.993 . . . . 1.0 108.319 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 40.4 t-105 -90.78 13.62 15.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 1.0 107.988 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.409 ' HE2' ' NE ' ' A' ' 52' ' ' ARG . 0.1 OUTLIER -105.05 -45.84 4.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 1.0 109.347 179.953 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 8.8 p -108.12 -24.86 11.38 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 1.0 108.288 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.61 16.14 53.09 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.485 1.116 . . . . 1.0 111.035 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.0 tmtt? -79.02 113.76 17.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 0.761 . . . . 1.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' GLU . . . . . 0.468 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 3.1 pt-20 -75.41 57.07 0.89 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 1.0 110.304 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -152.38 -77.37 0.02 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.508 1.13 . . . . 1.0 110.983 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.579 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 3.0 p-80 -75.55 158.65 32.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 0.744 . . . . 1.0 109.566 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 8.9 mt-30 -105.16 -179.78 4.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.115 . . . . 1.0 110.279 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 6.6 mtt -55.39 -47.94 75.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 1.0 110.95 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 12.1 tttm -62.64 -18.94 63.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 1.0 109.299 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 7.1 t70 -119.88 27.73 8.52 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 1.0 109.323 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.532 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 40.5 t -78.42 103.55 8.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 1.0 108.308 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 15.3 t -86.58 13.3 8.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 1.0 110.437 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 -135.71 88.65 2.42 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 1.0 110.317 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' ARG . . . . . 0.409 ' NE ' ' HE2' ' A' ' 38' ' ' LYS . 9.7 tpt85 -172.76 -56.57 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.125 . . . . 1.0 110.36 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER 56.47 169.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 1.0 110.264 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -62.21 -61.07 2.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.532 1.145 . . . . 1.0 109.316 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 10.6 p-10 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 1.0 109.283 -179.992 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.42 ' O ' ' N ' ' A' ' 3' ' ' LYS . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.48 0.181 . . . . 1.0 111.015 . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 10.8 mt-30 64.5 -77.29 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 1.0 110.322 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.42 ' N ' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -96.59 172.78 7.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 1.0 109.312 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 49.19 -179.52 0.01 OUTLIER Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.445 1.09 . . . . 1.0 110.985 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -179.45 -55.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 0.746 . . . . 1.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -41.28 108.24 0.09 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.127 . . . . 1.0 111.016 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 39.6 ttp180 -51.5 -63.55 1.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 1.0 110.29 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER 61.98 162.32 0.08 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.542 1.152 . . . . 1.0 109.337 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -142.48 -58.38 0.45 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 1.0 110.336 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 179.97 168.22 1.26 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.448 1.093 . . . . 1.0 110.303 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 10.9 ptpp? -175.51 -42.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 1.0 109.298 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 77.2 p 45.24 -167.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 1.0 110.358 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 17.1 m -137.5 155.07 30.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 1.0 109.299 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -125.74 143.84 50.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 1.0 109.301 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.437 ' N ' ' O ' ' A' ' 23' ' ' HIS . 41.9 t -78.84 113.95 17.36 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.517 1.136 . . . . 1.0 108.28 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.05 6.95 26.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 1.0 111.024 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 61.4 t-20 -96.81 -45.74 6.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 1.0 109.304 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 17.6 p -103.61 -38.48 7.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 1.0 108.269 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 108.74 -3.18 32.15 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.469 1.106 . . . . 1.0 111.01 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.76 129.29 35.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 0.763 . . . . 1.0 109.282 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.6 133.55 35.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 1.0 110.289 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 141.25 -37.36 1.64 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.512 1.132 . . . . 1.0 110.995 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.437 ' O ' ' N ' ' A' ' 15' ' ' CYS . 38.8 p-80 -127.96 -177.48 4.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 0.773 . . . . 1.0 109.599 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.405 ' CG1' ' HB2' ' A' ' 27' ' ' ASN . 36.7 pt -115.73 163.99 12.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 1.0 109.311 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.24 -39.7 79.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 1.0 109.229 -179.905 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 11.4 ttmt -65.38 -18.7 65.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 1.0 109.236 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.405 ' HB2' ' CG1' ' A' ' 24' ' ' ILE . 0.5 OUTLIER -112.08 22.27 15.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 1.0 109.281 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.52 ' SG ' ' HB2' ' A' ' 30' ' ' ALA . 33.6 t -82.86 111.96 19.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 1.0 108.3 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ARG . . . . . 0.463 ' HB3' ' CZ ' ' A' ' 29' ' ' ARG . 14.8 ttp-105 -77.53 0.29 23.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 1.0 110.324 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.52 ' HB2' ' SG ' ' A' ' 28' ' ' CYS . . . -39.56 99.96 0.2 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 1.0 109.243 -179.937 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' PRO . . . . . 0.411 ' N ' ' O ' ' A' ' 29' ' ' ARG . 18.3 Cg_endo -74.98 -28.55 9.12 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.419 1.747 . . . . 1.0 110.986 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 17.2 ptp180 -61.89 171.13 1.77 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 1.0 110.306 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.2 mmmm 52.69 75.35 0.24 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 1.0 109.292 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.76 145.27 24.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 1.0 109.317 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -161.28 -143.05 3.55 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.476 1.11 . . . . 1.0 111.011 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 26.1 t -96.58 114.36 26.0 Favored 'General case' 0 C--N 1.324 -0.523 0 N-CA-C 108.31 -0.996 . . . . 1.0 108.31 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 72.8 t-105 -91.02 14.25 14.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 1.0 108.039 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.38 -43.88 5.08 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.121 . . . . 1.0 109.327 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 17.0 p -108.11 -26.74 10.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 1.0 108.285 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 98.3 -7.19 61.88 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.494 1.121 . . . . 1.0 111.001 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.47 117.79 10.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 0.747 . . . . 1.0 109.263 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -83.37 96.25 8.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 1.0 110.287 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 175.64 -62.42 0.1 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.524 1.14 . . . . 1.0 110.976 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' HIS . . . . . . . . . . . . . 9.3 p-80 -92.54 155.69 17.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 0.77 . . . . 1.0 109.599 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 7.3 mm100 -91.42 172.75 8.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 1.0 110.33 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' MET . . . . . 0.414 ' HG3' ' N ' ' A' ' 47' ' ' LYS . 20.2 ptp -58.4 -38.0 76.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 1.0 110.962 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 47' ' ' LYS . . . . . 0.414 ' N ' ' HG3' ' A' ' 46' ' ' MET . 0.3 OUTLIER -67.07 -22.86 65.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 1.0 109.291 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 15.0 t70 -108.61 18.04 21.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.463 1.102 . . . . 1.0 109.335 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 49.1 t -74.0 109.46 7.52 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 1.0 108.282 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 39.4 p -77.4 0.74 21.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.135 . . . . 1.0 110.406 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 74.72 -59.62 0.54 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 1.0 110.306 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 4.3 tpt180 72.96 -58.25 0.61 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 1.0 110.31 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 30.1 mt-30 -71.81 89.78 1.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 1.0 110.291 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -159.79 -61.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 1.0 109.305 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 8.6 p-10 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.547 1.154 . . . . 1.0 109.246 -179.972 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.536 0.208 . . . . 1.0 111.027 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 9.9 mp0 46.69 88.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 1.0 110.256 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.36 155.29 20.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 1.0 109.265 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 122.67 -82.23 0.35 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.469 1.106 . . . . 1.0 110.992 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 5.4 m-80 -68.45 -61.22 1.93 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 0.78 . . . . 1.0 109.303 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.8 t80 58.44 162.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 1.0 110.976 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 7.2 mmm-85 58.81 88.07 0.07 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.137 . . . . 1.0 110.333 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ASN . . . . . 0.443 ' ND2' ' HE2' ' A' ' 26' ' ' LYS . 0.8 OUTLIER -118.45 -60.48 1.77 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.558 1.161 . . . . 1.0 109.304 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER 53.28 98.36 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 1.0 110.334 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.416 ' NH1' ' OD1' ' A' ' 27' ' ' ASN . 35.5 mtt180 -67.78 82.77 0.19 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 1.0 110.263 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.54 -90.37 0.32 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 1.0 109.309 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.481 HG22 ' HA2' ' A' ' 22' ' ' GLY . 16.3 m -155.57 -75.62 0.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 1.0 110.409 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.794 ' CG2' HG23 ' A' ' 24' ' ' ILE . 11.7 m 41.28 -157.25 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 1.0 109.256 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' LYS . . . . . 0.528 ' HE3' ' CZ ' ' A' ' 16' ' ' PHE . 5.6 pttt -112.21 144.95 40.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 1.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.3 t -86.08 114.75 23.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 1.0 108.312 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.528 ' CZ ' ' HE3' ' A' ' 14' ' ' LYS . 14.6 m-85 -85.08 12.76 7.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.12 . . . . 1.0 110.999 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ASN . . . . . 0.466 ' HB2' ' CB ' ' A' ' 25' ' ' ALA . 44.1 t30 -101.69 -53.92 2.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 1.0 109.301 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 26.4 p -101.84 -23.72 14.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 1.0 108.349 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 93.81 -2.66 69.91 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.525 1.141 . . . . 1.0 110.983 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.74 136.5 37.42 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.466 0.745 . . . . 1.0 109.299 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -87.79 141.15 28.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 1.0 110.305 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.481 ' HA2' HG22 ' A' ' 12' ' ' THR . . . 129.07 -18.56 5.56 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.435 1.085 . . . . 1.0 110.981 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 50.7 p-80 -148.76 178.41 8.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 0.743 . . . . 1.0 109.627 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.794 HG23 ' CG2' ' A' ' 13' ' ' VAL . 1.5 pt -114.12 169.66 5.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.125 . . . . 1.0 109.311 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.466 ' CB ' ' HB2' ' A' ' 17' ' ' ASN . . . -60.92 -42.11 97.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 1.0 109.292 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.443 ' HE2' ' ND2' ' A' ' 8' ' ' ASN . 0.0 OUTLIER -63.92 -18.64 64.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 1.0 109.308 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.416 ' OD1' ' NH1' ' A' ' 10' ' ' ARG . 4.0 t30 -115.49 30.15 7.54 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 1.0 109.291 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.9 t -85.38 122.63 29.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 1.0 108.315 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -106.22 -0.43 24.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.138 . . . . 1.0 110.266 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 41.46 84.73 0.18 Allowed Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 1.0 109.291 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 159.88 40.88 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.515 1.798 . . . . 1.0 110.994 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.444 ' NE ' ' OE1' ' A' ' 45' ' ' GLN . 0.5 OUTLIER -175.77 -62.79 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.122 . . . . 1.0 110.305 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.407 ' O ' ' O ' ' A' ' 34' ' ' LYS . 3.9 mmtm 51.81 98.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 1.0 109.324 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.505 ' CG ' ' N ' ' A' ' 35' ' ' GLY . 1.6 pttt 44.37 -167.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 1.0 109.301 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.505 ' N ' ' CG ' ' A' ' 34' ' ' LYS . . . -65.92 -155.05 0.27 Allowed Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.474 1.109 . . . . 1.0 110.959 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 46.2 t -57.32 116.9 3.59 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.272 -1.01 . . . . 1.0 108.272 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 3.6 t90 -91.15 14.31 14.56 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 107.985 -1.117 . . . . 1.0 107.985 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.3 ttmm -104.62 -43.91 5.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 1.0 109.275 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 15.5 p -108.12 -23.73 11.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.58 1.175 . . . . 1.0 108.306 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 88.88 7.4 70.89 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.444 1.09 . . . . 1.0 111.039 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.3 mmpt? -98.12 146.1 25.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.439 0.729 . . . . 1.0 109.297 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -96.34 161.92 13.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 1.0 110.255 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.85 -28.54 11.12 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.534 1.146 . . . . 1.0 110.958 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.436 ' CD2' ' N ' ' A' ' 45' ' ' GLN . 35.1 p-80 -134.59 -155.06 0.63 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 0.798 . . . . 1.0 109.556 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.45 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.1 OUTLIER 178.6 -176.89 0.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 1.0 110.303 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 46' ' ' MET . . . . . 0.427 ' O ' ' N ' ' A' ' 48' ' ' ASP . 1.9 ttp -50.51 -40.92 52.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 1.0 110.982 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 47' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -40.08 -30.22 0.09 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 1.0 109.303 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 48' ' ' ASP . . . . . 0.427 ' N ' ' O ' ' A' ' 46' ' ' MET . 37.4 m-20 -156.18 40.22 0.36 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 1.0 109.285 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.45 ' N ' ' O ' ' A' ' 45' ' ' GLN . 35.6 t -74.21 -103.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.11 . . . . 1.0 108.259 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 50' ' ' THR . . . . . 0.446 ' N ' ' SG ' ' A' ' 49' ' ' CYS . 8.0 p 52.89 18.85 1.15 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 1.152 . . . . 1.0 110.387 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 61.79 144.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 1.0 110.307 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 13.3 mtt180 -38.92 -68.14 0.18 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 1.0 110.306 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 1.7 mp0 -73.68 161.41 30.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 1.0 110.304 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -147.38 151.35 36.36 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 1.0 109.319 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.428 1.08 . . . . 1.0 109.32 179.969 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.467 0.175 . . . . 1.0 111.028 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.1 tt0 -174.36 -59.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 1.0 110.278 -179.944 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -175.27 140.5 0.5 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 1.0 109.32 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 91.49 154.17 30.39 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.541 1.151 . . . . 1.0 111.04 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 4.9 p30 -103.89 165.46 11.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 0.758 . . . . 1.0 109.312 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 45.0 t80 -100.86 90.46 4.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 1.0 110.948 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.463 ' O ' ' CE ' ' A' ' 11' ' ' LYS . 2.2 mmp_? -130.97 94.8 3.67 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.132 . . . . 1.0 110.314 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 13.5 p30 44.26 -166.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 1.0 109.309 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 16.6 pt20 -118.59 167.44 11.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.47 1.106 . . . . 1.0 110.244 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.432 ' O ' ' CB ' ' A' ' 11' ' ' LYS . 0.0 OUTLIER 68.13 -72.32 0.1 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 1.0 110.23 179.946 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.463 ' CE ' ' O ' ' A' ' 7' ' ' ARG . 0.1 OUTLIER 83.4 142.4 0.07 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 1.0 109.332 -179.931 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 48.9 p -82.22 164.85 20.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 1.0 110.372 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 30.4 m -117.91 155.11 19.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.108 . . . . 1.0 109.293 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.69 142.39 50.21 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.525 1.141 . . . . 1.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.433 ' N ' ' O ' ' A' ' 23' ' ' HIS . 52.0 t -86.47 111.26 20.38 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 1.0 108.296 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.29 8.23 22.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 1.0 111.002 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ASN . . . . . 0.45 ' HB2' ' HB1' ' A' ' 25' ' ' ALA . 63.0 t-20 -96.7 -42.22 8.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 1.0 109.279 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.7 p -108.47 -40.14 5.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 1.0 108.296 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 104.3 27.91 5.99 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.523 1.14 . . . . 1.0 111.01 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -113.12 133.36 55.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 0.775 . . . . 1.0 109.314 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -81.05 135.56 35.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 1.0 110.29 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 135.04 -12.27 4.44 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.513 1.133 . . . . 1.0 110.993 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.433 ' O ' ' N ' ' A' ' 15' ' ' CYS . 37.2 p-80 -159.82 176.09 12.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 0.747 . . . . 1.0 109.611 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 44.9 pt -111.09 166.66 5.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 1.0 109.303 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.45 ' HB1' ' HB2' ' A' ' 17' ' ' ASN . . . -58.04 -40.14 80.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 1.0 109.368 179.949 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.7 ttmm -65.33 -18.56 65.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 1.0 109.313 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -109.99 16.93 21.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.473 1.108 . . . . 1.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.466 ' SG ' ' HB2' ' A' ' 30' ' ' ALA . 20.2 t -78.92 114.93 18.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 1.0 108.273 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ARG . . . . . 0.41 ' O ' ' N ' ' A' ' 31' ' ' PRO . 0.0 OUTLIER -82.25 2.15 33.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 1.0 110.321 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.466 ' HB2' ' SG ' ' A' ' 28' ' ' CYS . . . -39.51 99.96 0.2 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.555 1.159 . . . . 1.0 109.348 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' PRO . . . . . 0.41 ' N ' ' O ' ' A' ' 29' ' ' ARG . 18.3 Cg_endo -75.0 71.07 5.13 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.542 1.812 . . . . 1.0 111.009 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -90.71 67.78 6.38 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 1.0 110.26 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.85 -45.41 3.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 1.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 3.3 pttt -42.41 131.28 3.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 1.0 109.266 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 129.44 179.61 16.09 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.486 1.116 . . . . 1.0 111.027 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 34.0 t -83.86 115.5 22.29 Favored 'General case' 0 C--N 1.324 -0.51 0 N-CA-C 108.304 -0.998 . . . . 1.0 108.304 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -90.99 14.14 14.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 1.0 108.014 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 11.1 ttmt -103.72 -44.07 5.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 1.084 . . . . 1.0 109.312 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.531 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 9.1 p -107.96 -25.3 11.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 1.0 108.31 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 93.29 10.84 59.1 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.519 1.137 . . . . 1.0 110.975 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 14.6 mmmt -79.59 116.8 20.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 0.751 . . . . 1.0 109.339 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 42' ' ' GLU . . . . . 0.477 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 3.0 pt-20 -82.14 63.61 6.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 1.0 110.319 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -163.96 -70.62 0.02 OUTLIER Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.506 1.128 . . . . 1.0 110.975 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.531 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 8.2 p-80 -81.62 -171.37 3.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.541 0.789 . . . . 1.0 109.58 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 19.0 mt-30 -163.63 -174.71 3.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 1.0 110.341 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 46' ' ' MET . . . . . 0.433 ' C ' ' N ' ' A' ' 48' ' ' ASP . 0.0 OUTLIER -50.52 -41.27 53.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.454 1.096 . . . . 1.0 110.981 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 47' ' ' LYS . . . . . 0.417 ' N ' ' SD ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -40.21 -30.06 0.09 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 1.0 109.318 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 48' ' ' ASP . . . . . 0.433 ' N ' ' C ' ' A' ' 46' ' ' MET . 15.7 t70 -156.06 40.73 0.38 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 1.0 109.247 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 45' ' ' GLN . 39.1 t -75.84 103.3 5.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.115 . . . . 1.0 108.309 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 88.9 m -80.25 4.08 18.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 1.0 110.416 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 51' ' ' GLU . . . . . 0.464 ' CB ' ' HB3' ' A' ' 39' ' ' CYS . 4.1 tp10 -93.49 152.0 19.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 1.0 110.325 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 3.0 mmm180 64.37 -79.62 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.533 1.145 . . . . 1.0 110.304 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 53' ' ' GLN . . . . . 0.403 ' N ' ' O ' ' A' ' 51' ' ' GLU . 0.0 OUTLIER 70.35 -70.52 0.15 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.561 1.163 . . . . 1.0 110.268 179.982 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -63.7 125.94 25.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 1.0 109.304 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 9.8 m120 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 1.0 109.313 -179.978 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 46.2 tpp . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.518 0.199 . . . . 1.0 111.034 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 14.2 pt20 -163.05 130.52 3.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 1.0 110.265 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 40.57 34.51 0.25 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 1.0 109.298 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -38.16 135.24 1.11 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.512 1.133 . . . . 1.0 110.965 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.553 ' O ' ' CD2' ' A' ' 6' ' ' PHE . 35.6 m120 -121.58 119.62 32.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 0.778 . . . . 1.0 109.299 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.586 ' CD1' ' O ' ' A' ' 7' ' ' ARG . 51.7 p90 41.47 -163.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 1.0 111.054 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.586 ' O ' ' CD1' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -67.59 -170.01 0.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 1.0 110.286 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 14.6 t30 72.62 167.45 0.31 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.14 . . . . 1.0 109.282 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 9.1 mm-40 64.75 79.46 0.25 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 1.0 110.351 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.489 ' O ' ' CG ' ' A' ' 11' ' ' LYS . 0.2 OUTLIER 73.01 -76.74 0.06 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 1.0 110.302 -179.955 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.613 ' O ' HG22 ' A' ' 12' ' ' THR . 0.1 OUTLIER -174.42 -67.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 1.0 109.299 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.964 HG23 HG13 ' A' ' 13' ' ' VAL . 10.3 t 46.59 -149.22 0.12 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 1.0 110.39 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.964 HG13 HG23 ' A' ' 12' ' ' THR . 8.9 m 49.31 -176.76 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 1.0 109.282 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.6 pttp -145.11 134.84 23.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 1.0 109.314 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.586 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 41.6 t -79.91 117.3 20.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 1.0 108.27 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -83.29 9.65 10.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 1.0 110.973 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 29.0 t-20 -99.65 -50.77 3.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.145 . . . . 1.0 109.314 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' CYS . . . . . 0.441 ' SG ' ' CE1' ' A' ' 23' ' ' HIS . 4.1 p -97.99 -38.51 9.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 1.0 108.266 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 105.25 5.17 40.61 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.468 1.105 . . . . 1.0 111.022 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 70.3 mttt -79.32 163.14 25.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 0.769 . . . . 1.0 109.334 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -108.37 133.79 52.07 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 1.0 110.328 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.491 ' CA ' ' O ' ' A' ' 12' ' ' THR . . . 133.25 -43.27 1.29 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.519 1.137 . . . . 1.0 111.012 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.586 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 40.5 p-80 -118.66 169.62 9.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 0.766 . . . . 1.0 109.598 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.632 HG23 HG21 ' A' ' 13' ' ' VAL . 8.3 pt -110.09 169.15 3.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 1.0 109.26 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.92 -42.79 98.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 1.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.82 -18.49 62.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 1.0 109.321 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -117.86 32.65 6.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 1.0 109.242 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 43.4 t -84.12 117.83 23.71 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.506 1.129 . . . . 1.0 108.308 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 1.2 mmt180 -104.63 -4.74 22.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.12 . . . . 1.0 110.318 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 42.59 87.6 0.11 Allowed Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 1.0 109.284 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 137.98 22.26 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.486 1.782 . . . . 1.0 110.956 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 8.0 ptm180 -172.42 67.63 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 1.0 110.241 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 77.03 172.17 0.22 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 1.0 109.309 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 73.85 58.34 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.137 . . . . 1.0 109.317 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -100.08 130.87 10.37 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.518 1.136 . . . . 1.0 110.964 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.585 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 33.6 t -65.4 114.93 5.16 Favored 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 108.278 -1.008 . . . . 1.0 108.278 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.43 ' HA ' ' CE3' ' A' ' 37' ' ' TRP . 0.1 OUTLIER -91.1 14.39 14.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 1.0 108.045 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.08 -44.02 4.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 1.0 109.316 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 20.1 p -108.17 -23.7 11.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 1.0 108.264 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 88.05 18.42 55.92 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 1.0 111.028 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 3.7 ttmt -89.59 112.46 23.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 0.781 . . . . 1.0 109.303 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -74.51 98.59 3.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 1.0 110.308 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 166.7 -61.28 0.22 Allowed Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.569 1.168 . . . . 1.0 110.953 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.585 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 2.2 p-80 -97.09 160.83 14.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.565 0.803 . . . . 1.0 109.597 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 8.4 pt20 -106.38 179.99 4.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 1.0 110.333 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.16 -39.47 86.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 1.0 110.992 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 19.9 ttmt -66.71 -18.93 65.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 1.0 109.318 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -116.03 22.44 12.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.123 . . . . 1.0 109.352 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 49.2 t -87.81 109.46 19.76 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.469 1.105 . . . . 1.0 108.303 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 63.1 m -78.07 1.54 20.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 1.0 110.4 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 51' ' ' GLU . . . . . 0.453 ' CD ' ' N ' ' A' ' 52' ' ' ARG . 0.1 OUTLIER -135.88 -169.17 2.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.425 1.078 . . . . 1.0 110.361 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 52' ' ' ARG . . . . . 0.453 ' N ' ' CD ' ' A' ' 51' ' ' GLU . 6.3 tpp180 -150.47 93.43 1.98 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 1.0 110.268 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 53' ' ' GLN . . . . . 0.408 ' C ' ' O ' ' A' ' 52' ' ' ARG . 0.8 OUTLIER 38.56 -97.26 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 1.0 110.296 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 54' ' ' ALA . . . . . 0.439 ' N ' ' O ' ' A' ' 52' ' ' ARG . . . -59.86 129.12 40.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 1.0 109.326 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 37.5 p-10 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.118 . . . . 1.0 109.28 -179.943 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.0 tpt . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.479 0.181 . . . . 1.0 111.016 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 28.2 tp60 -69.27 -59.25 3.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 1.0 110.315 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.435 ' HG2' ' CD1' ' A' ' 6' ' ' PHE . 1.2 ttmm -158.34 114.87 2.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 1.0 109.29 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -95.1 110.12 3.96 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.565 1.166 . . . . 1.0 111.003 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 12.8 m-80 61.74 122.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 0.752 . . . . 1.0 109.301 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.435 ' CD1' ' HG2' ' A' ' 3' ' ' LYS . 15.4 p90 -165.92 155.19 11.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 1.0 111.006 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -128.39 91.32 3.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 1.0 110.296 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 8.2 m120 -53.46 104.39 0.1 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 1.0 109.314 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 38.0 mt-30 -138.33 89.66 2.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.15 . . . . 1.0 110.311 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.465 ' HB3' ' CG ' ' A' ' 21' ' ' GLU . 0.6 OUTLIER -122.81 149.63 43.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 1.0 110.294 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.2 tpmp? -110.62 -142.01 0.38 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 1.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.7 ' O ' HG22 ' A' ' 13' ' ' VAL . 32.9 p 47.52 70.8 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 1.0 110.373 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.7 HG22 ' O ' ' A' ' 12' ' ' THR . 8.9 m 49.62 -178.07 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 1.0 109.293 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.45 141.8 28.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 1.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.59 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 47.4 t -78.7 116.06 18.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 1.0 108.331 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -85.09 2.09 44.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 1.0 110.992 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 21.9 t-20 -91.51 -54.68 3.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 1.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' CYS . . . . . 0.431 ' SG ' ' CE1' ' A' ' 23' ' ' HIS . 7.5 p -93.3 -29.76 15.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.132 . . . . 1.0 108.272 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 95.88 0.63 62.02 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.505 1.128 . . . . 1.0 110.999 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.26 120.2 24.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 0.757 . . . . 1.0 109.324 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.465 ' CG ' ' HB3' ' A' ' 10' ' ' ARG . 15.2 pm0 -72.48 140.15 48.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 1.0 110.303 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 133.5 -43.54 1.27 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.527 1.142 . . . . 1.0 111.008 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.59 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 46.9 p-80 -119.0 -175.56 2.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 0.733 . . . . 1.0 109.604 -179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.624 HG23 ' CG2' ' A' ' 13' ' ' VAL . 1.3 pt -120.37 166.9 14.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 1.0 109.32 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.34 -35.27 76.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 1.0 109.298 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 3.2 tptp -62.78 -25.27 68.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 1.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -107.4 29.46 7.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 1.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 9.0 t -97.61 121.48 39.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.12 . . . . 1.0 108.298 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -115.12 -4.08 12.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 1.0 110.319 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 40.45 83.54 0.2 Allowed Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.556 1.16 . . . . 1.0 109.328 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 78.94 2.78 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.496 1.787 . . . . 1.0 110.982 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.12 164.2 0.2 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 1.0 110.311 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.5 ' O ' ' CG ' ' A' ' 34' ' ' LYS . 0.5 OUTLIER -66.71 -67.17 0.47 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.458 1.099 . . . . 1.0 109.298 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.5 ' CG ' ' O ' ' A' ' 33' ' ' LYS . 0.0 OUTLIER 88.25 -12.89 0.44 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 1.0 109.258 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.569 ' O ' ' CD1' ' A' ' 37' ' ' TRP . . . -77.16 168.96 54.85 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.495 1.122 . . . . 1.0 111.017 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.4 t -61.6 114.35 3.22 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.313 -0.995 . . . . 1.0 108.313 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.569 ' CD1' ' O ' ' A' ' 35' ' ' GLY . 17.8 m0 -91.2 14.41 14.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 1.0 107.958 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.419 ' NZ ' ' HB3' ' A' ' 51' ' ' GLU . 0.1 OUTLIER -105.38 -43.96 4.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 1.0 109.353 179.97 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 24.0 p -108.07 -23.9 11.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 1.0 108.355 179.933 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 96.63 -7.51 65.68 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.526 1.142 . . . . 1.0 110.99 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.1 116.93 7.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 0.765 . . . . 1.0 109.304 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 42' ' ' GLU . . . . . 0.464 ' O ' ' CG ' ' A' ' 42' ' ' GLU . 3.2 pt-20 -83.1 80.77 8.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 1.0 110.296 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -170.04 -65.24 0.04 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.488 1.118 . . . . 1.0 111.019 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.534 ' CD2' ' HA ' ' A' ' 49' ' ' CYS . 40.3 p-80 -91.19 -177.83 4.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 0.782 . . . . 1.0 109.593 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 49' ' ' CYS . 5.6 pt20 -127.64 176.69 7.31 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 1.0 110.291 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.99 -47.04 78.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 1.0 111.02 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.35 -18.6 65.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 1.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -120.24 26.23 9.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.143 . . . . 1.0 109.25 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.534 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 42.2 t -87.39 108.35 18.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 1.0 108.263 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 10.0 t -83.35 6.26 20.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 1.0 110.416 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 51' ' ' GLU . . . . . 0.419 ' HB3' ' NZ ' ' A' ' 38' ' ' LYS . 3.8 tp10 -91.86 107.96 19.58 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.546 1.154 . . . . 1.0 110.312 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 52' ' ' ARG . . . . . 0.433 ' CZ ' ' HA ' ' A' ' 55' ' ' ASN . 0.0 OUTLIER -80.19 122.69 27.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 1.0 110.266 179.989 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 3.1 pm0 -60.03 -34.48 73.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 1.0 110.302 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -131.31 -64.39 0.81 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 1.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 55' ' ' ASN . . . . . 0.433 ' HA ' ' CZ ' ' A' ' 52' ' ' ARG . 4.8 m120 . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 1.0 109.293 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.474 0.178 . . . . 1.0 111.022 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -92.87 148.67 21.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 1.159 . . . . 1.0 110.263 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -157.11 68.08 0.54 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 1.0 109.271 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -37.83 -63.04 0.92 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.492 1.12 . . . . 1.0 111.039 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER 175.74 92.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 0.743 . . . . 1.0 109.289 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -68.91 170.85 8.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.1 . . . . 1.0 110.987 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 58.6 mmt-85 -65.1 139.97 58.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 1.0 110.344 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -117.06 -48.25 2.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.162 . . . . 1.0 109.331 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 55.9 tp60 -54.8 -66.91 0.32 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.14 . . . . 1.0 110.334 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -158.54 133.4 8.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 1.0 110.357 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 5.6 mmtp -60.38 143.87 52.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.458 1.098 . . . . 1.0 109.302 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 23.8 m 42.32 92.12 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.527 1.142 . . . . 1.0 110.427 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 26.9 m -90.16 158.13 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 1.0 109.302 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 19.3 pttm -126.95 140.36 52.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 1.0 109.31 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.52 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 43.7 t -81.77 117.03 21.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 1.0 108.312 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.93 13.11 9.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 1.0 110.967 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ASN . . . . . 0.407 ' ND2' ' O ' ' A' ' 30' ' ' ALA . 32.0 t30 -104.86 -46.09 4.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.474 1.109 . . . . 1.0 109.282 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 19.2 p -105.88 -32.44 8.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 1.0 108.285 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 93.71 25.04 19.06 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.485 1.115 . . . . 1.0 111.027 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.9 ttpt -106.72 135.73 47.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 0.772 . . . . 1.0 109.297 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.72 140.52 34.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 1.0 110.29 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 120.86 4.73 10.26 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.489 1.118 . . . . 1.0 110.994 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.52 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 26.5 p-80 -173.25 161.4 4.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.566 0.804 . . . . 1.0 109.585 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 31.8 pt -104.26 168.16 2.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 1.0 109.34 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.92 -42.06 84.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 1.0 109.314 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -63.7 -19.44 64.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.146 . . . . 1.0 109.29 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -109.3 22.52 15.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 1.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 23.3 t -84.45 121.23 27.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 1.0 108.286 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 1.7 ttp85 -81.9 3.97 24.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.081 . . . . 1.0 110.28 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.407 ' O ' ' ND2' ' A' ' 17' ' ' ASN . . . -131.71 90.08 37.66 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 1.0 109.318 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -32.95 4.95 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.483 1.78 . . . . 1.0 110.978 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.3 ttp180 -40.85 161.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.0 110.312 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.52 134.84 11.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 1.0 109.288 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -164.64 90.25 0.54 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 1.0 109.321 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -84.84 -167.72 43.5 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.456 1.097 . . . . 1.0 110.99 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.5 t -70.12 114.17 8.02 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.328 -0.99 . . . . 1.0 108.328 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -91.17 14.55 13.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 1.0 107.999 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -105.87 -44.01 4.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 1.0 109.267 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.541 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 25.1 p -108.14 -24.2 11.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.095 . . . . 1.0 108.274 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.14 6.54 66.62 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.476 1.11 . . . . 1.0 110.993 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -81.02 117.71 21.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 0.784 . . . . 1.0 109.266 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 42' ' ' GLU . . . . . 0.455 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 4.6 pt-20 -86.86 95.56 9.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 1.0 110.318 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 159.73 -45.96 0.43 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.45 1.094 . . . . 1.0 110.98 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.541 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 1.9 p-80 -105.61 172.28 6.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 0.768 . . . . 1.0 109.551 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' A' ' 49' ' ' CYS . 23.3 mt-30 -148.73 -174.53 4.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 1.0 110.301 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 46' ' ' MET . . . . . 0.52 ' HA ' ' HE2' ' A' ' 46' ' ' MET . 0.0 OUTLIER -50.37 -40.86 50.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.466 1.104 . . . . 1.0 111.032 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 47' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -40.02 -30.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 1.0 109.302 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 48' ' ' ASP . . . . . 0.425 ' N ' ' O ' ' A' ' 46' ' ' MET . 0.9 OUTLIER -156.2 39.96 0.36 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 1.0 109.228 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 45' ' ' GLN . 33.7 t -73.37 102.22 3.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 1.0 108.338 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 15.2 t -60.17 -14.7 18.72 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.51 1.131 . . . . 1.0 110.436 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -86.79 93.73 9.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.569 1.168 . . . . 1.0 110.279 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -132.16 74.81 1.6 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 1.0 110.283 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 6.2 pt20 -110.86 166.83 10.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 1.0 110.289 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -67.06 173.31 3.8 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 1.0 109.347 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.483 1.115 . . . . 1.0 109.31 179.99 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.491 0.186 . . . . 1.0 111.016 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -169.01 -59.26 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.125 . . . . 1.0 110.28 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -167.5 -62.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 1.0 109.288 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 128.3 -66.62 0.57 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.506 1.129 . . . . 1.0 111.017 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 9.3 m120 -59.22 96.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 0.746 . . . . 1.0 109.315 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -110.61 161.04 16.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 1.0 110.994 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 62.92 158.35 0.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 1.0 110.277 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 9.3 t-20 -58.75 -67.27 0.38 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 1.0 109.252 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.6 mm-40 -94.83 87.39 4.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 1.0 110.258 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 59.0 ttp180 -49.78 113.92 0.95 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 1.0 110.258 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.63 84.5 1.58 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 1.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.59 ' O ' HG22 ' A' ' 12' ' ' THR . 32.6 m -158.82 34.26 0.22 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 1.0 110.408 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.599 HG22 HG22 ' A' ' 24' ' ' ILE . 3.2 m -112.21 -165.57 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 1.0 109.341 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 4.5 ptmt -110.17 113.75 26.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 1.0 109.311 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.9 t -61.69 109.33 1.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 1.0 108.296 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.15 12.73 7.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.16 . . . . 1.0 110.992 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -101.91 -41.52 6.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 1.0 109.284 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 25.6 p -110.21 -40.32 4.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 1.0 108.301 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 105.91 25.86 6.32 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.467 1.104 . . . . 1.0 110.987 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.9 mtmp? -113.84 134.24 54.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 0.776 . . . . 1.0 109.317 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -85.29 131.96 34.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 1.0 110.29 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 145.86 -41.1 1.04 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.483 1.115 . . . . 1.0 111.017 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 45.2 p-80 -127.91 165.38 20.32 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 0.777 . . . . 1.0 109.603 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.599 HG22 HG22 ' A' ' 13' ' ' VAL . 3.8 pt -92.18 159.11 2.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 1.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.38 -39.13 86.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 1.0 109.274 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -59.74 -20.54 57.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 1.0 109.282 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 8.8 t30 -121.19 37.57 4.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 1.0 109.312 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 42.9 t -82.45 112.76 19.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 1.0 108.278 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 6.2 ptt-85 -78.0 -0.61 28.49 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 1.0 110.253 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -121.79 92.05 48.72 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 1.0 109.307 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 -176.86 3.11 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.482 1.78 . . . . 1.0 110.994 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 28.6 mtp180 -53.2 137.03 35.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 1.0 110.306 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.92 -62.03 1.29 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 1.0 109.289 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 2.5 mmmp? 60.43 -105.67 0.23 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 1.0 109.252 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.413 ' N ' ' HA ' ' A' ' 42' ' ' GLU . . . -157.92 -119.69 0.58 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.487 1.117 . . . . 1.0 111.016 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.585 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 42.4 t -47.52 120.4 3.26 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.303 -0.999 . . . . 1.0 108.303 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 17.0 t-105 -90.35 12.73 17.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 1.0 107.998 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 33.8 tttp -101.82 -44.37 5.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 1.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.482 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 6.0 p -108.97 -30.6 8.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 1.0 108.294 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 99.68 12.1 41.93 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.483 1.115 . . . . 1.0 111.029 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.435 ' NZ ' ' HB2' ' A' ' 39' ' ' CYS . 0.0 OUTLIER -77.24 115.7 17.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 0.756 . . . . 1.0 109.312 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 42' ' ' GLU . . . . . 0.485 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 3.9 pt-20 -74.66 79.79 2.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.579 1.174 . . . . 1.0 110.299 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -179.16 -68.28 0.07 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.484 1.115 . . . . 1.0 111.02 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.585 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 6.7 p-80 -87.66 171.98 10.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 0.798 . . . . 1.0 109.624 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 49' ' ' CYS . 3.3 pt20 -129.03 177.05 7.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 1.0 110.309 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 8.2 tmm? -56.6 -39.46 73.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 1.0 111.007 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 31.6 tttt -66.0 -18.64 65.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 1.0 109.342 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.1 t0 -121.72 16.94 11.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 1.0 109.288 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 45' ' ' GLN . 45.7 t -88.8 108.97 19.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.125 . . . . 1.0 108.308 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 13.2 t -80.37 3.49 21.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 1.0 110.392 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 51' ' ' GLU . . . . . 0.408 ' CB ' ' SG ' ' A' ' 49' ' ' CYS . 2.7 tp10 -56.67 -63.1 1.31 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.443 1.09 . . . . 1.0 110.298 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -139.65 163.97 31.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.113 . . . . 1.0 110.284 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 62.95 68.8 0.61 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.507 1.13 . . . . 1.0 110.284 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -111.46 117.17 32.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 1.0 109.292 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.494 1.121 . . . . 1.0 109.284 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.8 tpt . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.528 0.204 . . . . 1.0 111.018 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -154.84 64.53 0.65 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 1.0 110.319 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -172.8 135.37 0.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 1.0 109.279 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -55.68 98.14 0.06 OUTLIER Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.552 1.158 . . . . 1.0 110.969 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -161.69 157.26 24.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.535 0.785 . . . . 1.0 109.33 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -131.22 59.45 1.68 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 1.0 111.028 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 9.9 mtp180 -40.85 137.18 1.26 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 1.0 110.274 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 9.7 m-20 68.23 120.98 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 1.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 39.5 mm-40 63.96 84.42 0.15 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 1.0 110.33 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -94.62 143.45 26.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 1.0 110.288 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.9 mptt -138.66 -58.8 0.62 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 1.0 109.323 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 1.5 t -90.23 73.47 7.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 1.0 110.415 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 15.7 m -95.43 156.08 3.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.515 1.134 . . . . 1.0 109.289 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -131.55 107.06 8.6 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 1.0 109.321 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 49.0 t -53.23 110.97 0.61 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 1.0 108.28 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -85.8 13.94 6.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 1.0 111.014 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 51.4 t-20 -103.54 -40.9 6.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.563 1.165 . . . . 1.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.6 p -111.35 -38.97 4.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 1.0 108.278 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 104.51 26.78 6.36 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.505 1.128 . . . . 1.0 111.018 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -102.34 133.73 46.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 0.761 . . . . 1.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -84.53 119.66 25.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 1.0 110.333 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 150.22 -52.28 0.52 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.506 1.129 . . . . 1.0 111.042 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.453 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 49.5 p-80 -113.35 164.68 13.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.485 0.756 . . . . 1.0 109.544 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 26.4 pt -96.46 164.44 2.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 1.0 109.298 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.85 -38.15 78.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 1.0 109.296 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 9.7 tttp -67.43 -18.7 65.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 1.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.41 ' O ' ' ND2' ' A' ' 27' ' ' ASN . 0.4 OUTLIER -111.26 20.99 16.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 1.0 109.323 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.453 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 49.7 t -75.83 112.62 12.42 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.488 1.117 . . . . 1.0 108.323 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 31.2 mtp180 -76.5 -0.7 23.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 1.0 110.296 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -130.35 82.82 64.48 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.492 1.12 . . . . 1.0 109.295 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 124.37 8.61 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.503 1.791 . . . . 1.0 111.039 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.432 ' O ' ' N ' ' A' ' 34' ' ' LYS . 17.8 mtm105 56.93 50.42 12.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 1.0 110.275 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.7 mmtm 64.9 -78.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 1.0 109.339 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.432 ' N ' ' O ' ' A' ' 32' ' ' ARG . 5.2 mttp -109.78 -177.47 3.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.132 . . . . 1.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.406 ' N ' ' HA ' ' A' ' 42' ' ' GLU . . . -116.33 -118.13 3.05 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.528 1.142 . . . . 1.0 110.973 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.485 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 42.4 t -43.09 120.51 1.84 Allowed 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.252 -1.018 . . . . 1.0 108.252 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -90.91 13.75 15.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.55 1.156 . . . . 1.0 107.977 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.1 tppm? -104.5 -45.38 4.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 1.0 109.308 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.558 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 12.3 p -108.14 -25.1 11.26 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 1.0 108.244 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 90.82 18.82 46.08 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.485 1.115 . . . . 1.0 110.996 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.72 117.48 23.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 0.748 . . . . 1.0 109.312 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 42' ' ' GLU . . . . . 0.432 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 6.1 pt-20 -74.97 86.1 2.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.435 1.084 . . . . 1.0 110.253 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 175.99 -65.08 0.1 OUTLIER Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.495 1.122 . . . . 1.0 111.031 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.558 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 24.6 p-80 -92.54 166.89 12.29 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.501 0.765 . . . . 1.0 109.585 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 5.9 pt20 -118.16 177.98 4.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 1.0 110.306 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 22.8 ptm -59.11 -36.52 75.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 1.0 111.021 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.61 -22.93 66.72 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.458 1.099 . . . . 1.0 109.326 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 13.4 t70 -114.57 15.7 17.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 1.0 109.27 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 48.8 t -89.65 109.38 20.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 1.0 108.342 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 8.8 t -75.24 -1.51 23.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 1.0 110.408 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER 58.05 161.39 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 1.0 110.313 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 177.76 62.63 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.481 1.113 . . . . 1.0 110.325 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 173.38 -34.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 1.0 110.322 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 58.24 171.09 0.05 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 1.0 109.286 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 33.0 m120 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.122 . . . . 1.0 109.331 179.949 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.7 mmm . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.459 0.171 . . . . 1.0 111.017 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -178.72 156.27 0.86 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.582 1.176 . . . . 1.0 110.297 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 6.6 mtpm? 60.76 84.73 0.12 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.515 1.134 . . . . 1.0 109.29 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.449 ' O ' ' ND2' ' A' ' 5' ' ' ASN . . . -76.17 74.82 1.61 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.507 1.129 . . . . 1.0 110.996 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.449 ' ND2' ' O ' ' A' ' 4' ' ' GLY . 8.2 p30 40.86 -160.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 0.762 . . . . 1.0 109.309 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.491 ' O ' ' CG ' ' A' ' 7' ' ' ARG . 52.9 p90 -88.48 38.47 0.87 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 1.0 110.996 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.491 ' CG ' ' O ' ' A' ' 6' ' ' PHE . 4.0 ptt180 44.7 -168.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 1.0 110.328 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ASN . . . . . 0.469 ' O ' ' CB ' ' A' ' 9' ' ' GLN . 56.4 t30 178.44 -48.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.443 1.089 . . . . 1.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.469 ' CB ' ' O ' ' A' ' 8' ' ' ASN . 0.0 OUTLIER 84.29 -48.72 0.11 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 1.0 110.321 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.97 -45.82 1.25 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 1.0 110.318 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.4 -47.27 0.63 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 1.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.684 HG22 HG22 ' A' ' 13' ' ' VAL . 37.1 m 64.03 -88.44 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 1.0 110.383 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.684 HG22 HG22 ' A' ' 12' ' ' THR . 4.6 m -136.86 155.36 33.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.553 1.158 . . . . 1.0 109.305 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 1.8 pttt -112.49 126.1 54.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.577 1.173 . . . . 1.0 109.285 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 41.0 t -70.56 116.67 11.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 1.0 108.289 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -87.31 17.18 4.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 1.0 110.996 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 1.6 t30 -109.69 -46.61 3.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 1.0 109.329 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 18.9 p -108.01 -27.04 10.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 1.0 108.313 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 95.99 -2.12 63.66 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.534 1.146 . . . . 1.0 111.019 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.9 133.94 47.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 1.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -86.33 108.71 18.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.123 . . . . 1.0 110.3 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 166.11 -61.31 0.23 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.483 1.114 . . . . 1.0 111.017 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 56.3 p-80 -104.09 -172.51 2.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 0.771 . . . . 1.0 109.579 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.451 HG23 HG21 ' A' ' 13' ' ' VAL . 33.5 pt -119.27 164.58 15.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.119 . . . . 1.0 109.264 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.92 -34.13 75.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 1.0 109.28 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 19.5 ttpt -67.1 -18.7 65.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 1.0 109.282 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -112.58 17.43 19.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 1.0 109.331 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.8 t -92.11 124.62 36.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 1.0 108.295 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 4.2 ptm180 -100.96 -0.93 35.7 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 1.0 110.321 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.27 153.65 18.55 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 1.0 109.288 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 86.02 1.46 Allowed 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.48 1.779 . . . . 1.0 110.988 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 36.8 ptt-85 -77.96 0.99 22.16 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.487 1.117 . . . . 1.0 110.299 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 13.7 pttp 43.08 -164.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.572 1.17 . . . . 1.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 1.3 mttm -167.33 102.21 0.52 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 1.0 109.264 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 71.04 177.75 26.03 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.52 1.138 . . . . 1.0 110.972 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.7 t -81.94 113.96 20.21 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 108.309 -0.997 . . . . 1.0 108.309 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.1 t90 -91.18 14.5 14.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 1.0 108.018 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 13.8 tttm -105.43 -43.82 4.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 1.0 109.301 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.519 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 24.7 p -107.98 -25.45 11.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 1.0 108.312 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.6 4.02 62.38 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.464 1.102 . . . . 1.0 111.016 -179.943 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.46 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 0.1 OUTLIER -67.41 131.03 44.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 0.748 . . . . 1.0 109.305 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 42' ' ' GLU . . . . . 0.433 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 0.0 OUTLIER -95.81 52.67 1.35 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 110.32 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -154.58 -75.05 0.02 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.477 1.111 . . . . 1.0 111.008 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.519 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 20.2 p-80 -72.31 166.45 22.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 0.778 . . . . 1.0 109.62 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.444 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.9 OUTLIER -122.76 -171.94 2.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 1.0 110.353 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.9 mpp? -61.01 -38.52 86.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.444 1.09 . . . . 1.0 110.975 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 2.0 tppp? -65.26 -18.66 65.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 1.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -124.09 17.21 9.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.151 . . . . 1.0 109.273 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.444 ' N ' ' O ' ' A' ' 45' ' ' GLN . 49.0 t -89.79 109.36 20.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 1.0 108.325 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 12.2 t -78.39 1.87 20.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 1.0 110.41 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER 66.64 173.28 0.25 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 1.0 110.273 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 25.7 mtm-85 52.62 102.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 1.0 110.359 -179.928 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 53' ' ' GLN . . . . . 0.461 ' O ' ' HB3' ' A' ' 54' ' ' ALA . 5.7 pt20 -97.18 -177.25 3.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 1.0 110.332 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 54' ' ' ALA . . . . . 0.461 ' HB3' ' O ' ' A' ' 53' ' ' GLN . . . 70.17 -62.71 0.42 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.134 . . . . 1.0 109.261 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 55' ' ' ASN . . . . . 0.404 ' N ' ' O ' ' A' ' 53' ' ' GLN . 8.9 m120 . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.472 1.108 . . . . 1.0 109.259 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.476 ' HE3' ' H3 ' ' A' ' 1' ' ' MET . 2.4 ptp . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.488 0.185 . . . . 1.0 111.028 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.405 ' O ' ' N ' ' A' ' 4' ' ' GLY . 3.2 tp-100 -89.61 -59.27 2.25 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 1.0 110.331 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 70.24 -65.77 0.31 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.123 . . . . 1.0 109.318 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.405 ' N ' ' O ' ' A' ' 2' ' ' GLN . . . -48.26 147.58 4.68 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.523 1.139 . . . . 1.0 110.975 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 63.47 159.85 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 0.751 . . . . 1.0 109.308 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.425 ' CD1' ' HB3' ' A' ' 8' ' ' ASN . 1.4 p90 -58.47 164.12 2.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 1.0 110.988 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.54 85.52 1.56 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 1.0 110.292 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ASN . . . . . 0.425 ' HB3' ' CD1' ' A' ' 6' ' ' PHE . 10.6 t-20 176.17 118.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 1.0 109.292 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -123.28 134.37 54.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 1.0 110.328 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -167.8 -48.95 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 1.0 110.327 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 31.0 mmtt -106.31 -37.97 6.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.142 . . . . 1.0 109.332 179.93 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 76.5 p -40.26 -30.66 0.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 1.0 110.396 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 17.4 m -45.82 155.08 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 1.0 109.31 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -117.65 129.18 55.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 1.0 109.299 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.2 t -79.03 110.27 14.11 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 1.0 108.341 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.22 11.79 9.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 1.0 111.022 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 54.6 t-20 -100.77 -41.44 6.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 1.0 109.289 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.4 p -109.63 -40.83 4.73 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 1.0 108.286 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 104.56 27.97 5.88 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.479 1.112 . . . . 1.0 111.02 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.7 mtpt -117.74 136.91 53.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 0.759 . . . . 1.0 109.279 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -81.74 143.45 31.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 1.0 110.337 179.936 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 128.74 -6.06 6.55 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.47 1.106 . . . . 1.0 110.998 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 52.0 p-80 -166.93 175.4 7.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 0.781 . . . . 1.0 109.573 179.937 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.412 ' CG1' ' HB2' ' A' ' 27' ' ' ASN . 26.9 pt -110.1 163.55 6.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 1.0 109.307 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.46 -43.01 83.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 1.0 109.326 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 22.5 tttp -63.9 -18.56 64.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 1.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.412 ' HB2' ' CG1' ' A' ' 24' ' ' ILE . 0.9 OUTLIER -115.18 30.12 7.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 1.0 109.251 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 44.0 t -88.32 120.86 30.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 1.0 108.299 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -104.34 -0.6 27.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 1.0 110.315 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 41.06 78.55 0.37 Allowed Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 1.0 109.29 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 139.28 23.99 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.503 1.791 . . . . 1.0 111.026 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 11.0 ttm180 -51.47 157.01 1.12 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 1.0 110.312 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -101.82 162.67 12.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 1.0 109.301 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 3.5 mttt 69.66 70.39 0.24 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 1.0 109.322 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -82.87 148.07 25.53 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.481 1.113 . . . . 1.0 111.011 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.464 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 23.4 t -61.22 115.3 3.69 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.318 -0.993 . . . . 1.0 108.318 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -90.9 14.11 14.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 1.0 108.015 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.426 ' CE ' ' HD2' ' A' ' 52' ' ' ARG . 1.2 tmtm? -103.5 -44.07 5.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 1.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.471 ' CB ' ' OE1' ' A' ' 51' ' ' GLU . 7.4 p -108.11 -26.35 10.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 1.0 108.286 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 100.44 -0.56 55.71 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.52 1.138 . . . . 1.0 110.981 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.35 106.22 2.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 0.792 . . . . 1.0 109.269 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 42' ' ' GLU . . . . . 0.413 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 1.1 pt-20 -74.06 70.87 1.58 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 1.0 110.288 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -169.51 -69.61 0.04 OUTLIER Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.485 1.116 . . . . 1.0 110.987 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.464 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 2.6 p-80 -81.11 168.14 18.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 0.749 . . . . 1.0 109.575 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.446 ' O ' ' N ' ' A' ' 49' ' ' CYS . 28.4 mt-30 -117.0 171.88 7.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 1.0 110.301 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 46' ' ' MET . . . . . 0.465 ' CG ' ' N ' ' A' ' 47' ' ' LYS . 5.0 ptt? -56.35 -46.49 79.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 1.0 110.995 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 47' ' ' LYS . . . . . 0.465 ' N ' ' CG ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -66.29 -19.11 65.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 1.0 109.305 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -117.45 23.2 11.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 1.0 109.302 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 45' ' ' GLN . 42.8 t -81.76 108.81 15.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 1.0 108.346 179.944 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 15.3 t -84.81 5.37 28.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 1.0 110.388 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 51' ' ' GLU . . . . . 0.471 ' OE1' ' CB ' ' A' ' 39' ' ' CYS . 7.3 pt-20 -121.63 161.79 21.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 1.0 110.344 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 52' ' ' ARG . . . . . 0.749 HH21 ' HB2' ' A' ' 54' ' ' ALA . 0.0 OUTLIER 60.27 118.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 1.0 110.299 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -136.47 149.14 48.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 1.0 110.284 -179.94 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 54' ' ' ALA . . . . . 0.749 ' HB2' HH21 ' A' ' 52' ' ' ARG . . . -147.69 -61.17 0.27 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.119 . . . . 1.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 22.7 t-20 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 1.0 109.33 -179.999 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.491 0.186 . . . . 1.0 111.01 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 13.6 pt20 -124.14 92.36 3.65 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.504 1.127 . . . . 1.0 110.316 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 5' ' ' ASN . 6.0 ptpt 41.67 76.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.13 . . . . 1.0 109.275 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 38.44 -96.41 0.01 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.512 1.133 . . . . 1.0 110.957 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.425 ' N ' ' O ' ' A' ' 3' ' ' LYS . 13.1 t30 -40.97 114.56 0.49 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 0.748 . . . . 1.0 109.344 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -70.1 -65.35 0.73 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.487 1.117 . . . . 1.0 110.991 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 6.7 ptt85 172.49 -43.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 1.0 110.307 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ASN . . . . . 0.425 ' ND2' ' H ' ' A' ' 8' ' ' ASN . 1.5 p30 -56.98 -52.84 63.66 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 1.0 109.291 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 26.0 mm-40 65.44 82.55 0.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 1.0 110.334 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 8.1 ptt180 -174.97 163.24 3.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 1.0 110.279 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.4 mttp -93.24 -48.45 6.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 1.0 109.268 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.687 ' O ' HG22 ' A' ' 13' ' ' VAL . 3.0 m -44.09 -56.49 3.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.522 1.139 . . . . 1.0 110.4 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.687 HG22 ' O ' ' A' ' 12' ' ' THR . 9.2 m 49.2 -176.46 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.528 1.142 . . . . 1.0 109.279 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 1.8 pttm -138.42 139.16 38.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 1.0 109.346 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 23' ' ' HIS . 47.3 t -88.05 115.62 25.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 1.0 108.35 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.411 ' HB3' ' HB2' ' A' ' 25' ' ' ALA . 34.8 t80 -85.25 12.86 7.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 1.0 111.035 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 3.9 t30 -104.86 -50.49 3.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 1.0 109.341 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 8.0 p -101.09 -31.41 11.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 1.0 108.306 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.58 0.57 57.88 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.47 1.106 . . . . 1.0 111.044 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.4 144.4 30.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.559 0.8 . . . . 1.0 109.309 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -88.26 151.09 22.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 1.0 110.27 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.497 ' CA ' ' O ' ' A' ' 12' ' ' THR . . . 120.33 -28.26 6.35 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.535 1.147 . . . . 1.0 110.998 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.446 ' O ' ' N ' ' A' ' 15' ' ' CYS . 45.2 p-80 -139.52 171.22 14.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.58 0.812 . . . . 1.0 109.6 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.456 HG23 HG21 ' A' ' 13' ' ' VAL . 12.9 pt -108.62 165.76 4.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.151 . . . . 1.0 109.334 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.411 ' HB2' ' HB3' ' A' ' 16' ' ' PHE . . . -60.03 -40.35 89.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 1.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.4 ttpt -65.56 -18.97 65.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 1.0 109.325 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -112.7 26.25 10.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.145 . . . . 1.0 109.277 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.619 ' SG ' ' HB3' ' A' ' 30' ' ' ALA . 45.5 t -84.9 114.9 22.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 1.0 108.33 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 30.3 ttt180 -77.24 0.44 21.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.534 1.146 . . . . 1.0 110.274 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.619 ' HB3' ' SG ' ' A' ' 28' ' ' CYS . . . -72.54 153.61 91.73 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 1.0 109.327 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 179.92 5.62 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.497 1.788 . . . . 1.0 110.965 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -157.63 -56.77 0.08 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 1.0 110.322 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 26.4 mtpt -64.3 171.81 2.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.094 . . . . 1.0 109.324 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 53.68 88.67 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 1.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.412 ' N ' ' HA ' ' A' ' 42' ' ' GLU . . . -110.71 -125.84 4.89 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.524 1.14 . . . . 1.0 111.027 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.573 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 43.6 t -43.17 122.82 2.64 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.314 -0.995 . . . . 1.0 108.314 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -90.82 13.78 15.42 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 107.98 -1.118 . . . . 1.0 107.98 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.445 ' NZ ' ' OE2' ' A' ' 51' ' ' GLU . 0.5 OUTLIER -105.14 -46.3 4.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 1.0 109.256 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.44 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 6.7 p -108.36 -21.91 12.55 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.468 1.105 . . . . 1.0 108.312 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 90.78 5.69 68.33 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.533 1.145 . . . . 1.0 110.998 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 12.3 tttm -66.57 112.73 4.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 0.765 . . . . 1.0 109.318 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 42' ' ' GLU . . . . . 0.412 ' HA ' ' N ' ' A' ' 35' ' ' GLY . 5.0 pt-20 -71.52 60.73 0.33 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 1.0 110.324 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -155.93 -76.47 0.02 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.472 1.107 . . . . 1.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.573 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 10.3 p-80 -81.45 170.69 15.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 0.772 . . . . 1.0 109.613 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.44 ' O ' ' N ' ' A' ' 49' ' ' CYS . 11.4 mt-30 -118.48 172.46 7.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 1.0 110.315 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 25.2 ttt -59.66 -40.34 87.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 1.0 110.989 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 4.2 ttpp -66.57 -19.07 65.69 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.453 1.096 . . . . 1.0 109.332 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 33.1 t70 -118.81 15.37 13.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 1.0 109.252 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.44 ' N ' ' O ' ' A' ' 45' ' ' GLN . 53.6 t -82.98 108.04 16.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 1.0 108.294 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 35.8 m -88.58 7.85 31.21 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.137 . . . . 1.0 110.422 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 51' ' ' GLU . . . . . 0.445 ' OE2' ' NZ ' ' A' ' 38' ' ' LYS . 0.3 OUTLIER -64.25 -60.87 2.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 1.0 110.282 179.975 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 52' ' ' ARG . . . . . 0.401 ' NH1' ' HB3' ' A' ' 52' ' ' ARG . 6.6 mtp-105 -120.79 85.26 2.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.16 . . . . 1.0 110.3 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 3.6 tp-100 -177.25 125.55 0.14 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 1.0 110.3 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -72.51 170.44 14.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 1.0 109.279 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 59.1 t30 . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 1.0 109.324 -179.993 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 9.3 ttp . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.515 0.198 . . . . 1.0 111.025 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 10.4 pt20 43.82 -164.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 1.0 110.277 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 22.0 mtpp -66.77 163.95 18.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.444 1.09 . . . . 1.0 109.272 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -68.2 88.77 0.2 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.45 1.094 . . . . 1.0 111.001 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 15.7 p30 -68.33 163.03 23.94 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 0.79 . . . . 1.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 26.6 t80 -176.39 -52.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 1.0 110.98 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 42.6 ptt85 -39.7 134.89 1.29 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.13 . . . . 1.0 110.279 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 4.9 m-20 179.75 100.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 1.0 109.323 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.498 ' O ' ' N ' ' A' ' 11' ' ' LYS . 0.5 OUTLIER -148.06 167.88 23.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 1.0 110.278 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.431 ' CG ' ' C ' ' A' ' 9' ' ' GLN . 0.0 OUTLIER 38.32 -94.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 1.0 110.3 -179.963 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.498 ' N ' ' O ' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -163.94 136.97 5.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 1.0 109.26 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.694 ' O ' HG22 ' A' ' 13' ' ' VAL . 12.0 m -149.3 109.22 4.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 1.0 110.404 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.694 HG22 ' O ' ' A' ' 12' ' ' THR . 9.1 m 49.24 -176.53 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 1.0 109.31 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' LYS . . . . . 0.543 ' HD3' ' CE2' ' A' ' 16' ' ' PHE . 0.0 OUTLIER -136.23 132.52 35.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 1.0 109.291 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.467 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 42.6 t -83.52 111.89 19.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 1.0 108.307 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.543 ' CE2' ' HD3' ' A' ' 14' ' ' LYS . 88.5 m-85 -86.52 10.97 13.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 1.0 110.97 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 32.4 t30 -101.01 -46.3 5.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 1.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.6 p -105.64 -33.99 7.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.511 1.132 . . . . 1.0 108.315 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 105.21 -5.94 42.23 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.439 1.087 . . . . 1.0 110.965 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.04 134.19 37.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 0.74 . . . . 1.0 109.307 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -85.3 146.29 27.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.549 1.156 . . . . 1.0 110.351 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.495 ' CA ' ' O ' ' A' ' 12' ' ' THR . . . 121.2 4.1 10.26 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.477 1.111 . . . . 1.0 111.003 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.573 ' C ' HG23 ' A' ' 13' ' ' VAL . 48.0 p-80 -171.0 167.16 7.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 0.771 . . . . 1.0 109.624 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 5.2 pt -104.62 166.16 3.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 1.0 109.314 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.57 -43.24 84.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 1.0 109.317 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.93 -19.85 54.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 1.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 5.0 t30 -117.88 30.89 7.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 1.0 109.29 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 45.3 t -80.85 124.52 29.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 1.0 108.282 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -109.66 0.91 19.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.523 1.139 . . . . 1.0 110.28 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 40.68 86.85 0.12 Allowed Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 1.0 109.267 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 98.99 1.2 Allowed 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.489 1.784 . . . . 1.0 111.005 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 12.8 ttt180 -149.82 -51.3 0.14 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.164 . . . . 1.0 110.268 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -40.56 -33.19 0.25 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 1.0 109.325 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.5 -58.8 1.49 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 1.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -63.16 -178.0 4.17 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.461 1.101 . . . . 1.0 110.995 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.584 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 29.8 t -78.23 113.73 16.46 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.266 -1.013 . . . . 1.0 108.266 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -91.16 14.28 14.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 1.0 108.046 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.748 ' NZ ' ' HB2' ' A' ' 54' ' ' ALA . 2.3 tttt -105.07 -44.03 4.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.123 . . . . 1.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 25.3 p -107.98 -25.03 11.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 1.0 108.268 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.95 17.95 45.69 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.484 1.115 . . . . 1.0 111.011 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.44 110.76 21.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 0.779 . . . . 1.0 109.309 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -72.76 107.46 5.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 1.0 110.323 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 153.61 -53.66 0.45 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.483 1.115 . . . . 1.0 111.006 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.584 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 2.6 p-80 -106.32 169.68 8.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 0.757 . . . . 1.0 109.63 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.407 ' O ' ' N ' ' A' ' 49' ' ' CYS . 1.5 mt-30 -119.12 169.67 9.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 1.0 110.307 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.7 ttm -55.69 -52.46 63.8 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.132 . . . . 1.0 111.021 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 4.9 ttmt -57.77 -19.39 27.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 1.0 109.342 179.928 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 48' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 45' ' ' GLN . 30.4 t0 -129.67 41.16 3.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 1.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.557 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 43.7 t -79.27 106.81 11.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 1.0 108.259 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 12.0 t -89.58 9.98 24.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 1.0 110.409 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -76.47 -70.17 0.47 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 1.0 110.296 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -162.65 -68.71 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 1.0 110.317 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 53' ' ' GLN . . . . . 0.447 ' O ' ' HB3' ' A' ' 54' ' ' ALA . 3.1 tp60 -54.97 161.71 1.54 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 1.0 110.279 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 54' ' ' ALA . . . . . 0.748 ' HB2' ' NZ ' ' A' ' 38' ' ' LYS . . . 68.78 152.23 0.09 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 1.0 109.279 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 55' ' ' ASN . . . . . 0.436 ' ND2' ' O ' ' A' ' 54' ' ' ALA . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 1.0 109.308 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.4 ppp? . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.514 0.197 . . . . 1.0 111.028 . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 8.1 tp-100 51.31 82.07 0.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 1.0 110.357 -179.966 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 8.2 ttmm -55.1 -59.99 4.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.146 . . . . 1.0 109.314 179.994 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -164.03 -119.07 0.47 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.543 1.152 . . . . 1.0 111.033 179.997 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 2.1 p30 -170.68 -48.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 0.738 . . . . 1.0 109.253 179.98 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.471 ' C ' ' CD ' ' A' ' 7' ' ' ARG . 2.8 m-85 -49.76 176.72 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.14 . . . . 1.0 110.99 -179.949 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.471 ' CD ' ' C ' ' A' ' 6' ' ' PHE . 0.0 OUTLIER 40.56 -162.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 1.0 110.33 -179.992 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 4.3 p-10 -131.59 159.5 38.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 1.0 109.267 -179.993 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.5 mm-40 -144.43 95.17 2.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 1.0 110.291 179.948 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 11.9 ttp85 -139.49 -49.6 0.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 1.0 110.302 -179.97 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -148.46 -73.51 0.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 1.0 109.309 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.704 HG22 HG22 ' A' ' 13' ' ' VAL . 34.9 m -127.41 -87.27 0.58 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 1.0 110.362 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.704 HG22 HG22 ' A' ' 12' ' ' THR . 4.4 m -139.66 156.78 26.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 1.0 109.3 -179.954 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 1.1 ptmt -132.18 125.27 30.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.117 . . . . 1.0 109.339 -179.987 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.498 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 38.4 t -64.55 116.23 5.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 1.0 108.292 -179.961 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.568 ' H ' ' HB2' ' A' ' 25' ' ' ALA . 54.4 t80 -86.61 15.41 5.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 1.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 17' ' ' ASN . . . . . 0.432 ' O ' ' NZ ' ' A' ' 33' ' ' LYS . 37.7 t-20 -107.07 -47.37 3.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 1.0 109.298 179.972 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 18' ' ' CYS . . . . . 0.525 ' HA ' ' HZ1' ' A' ' 33' ' ' LYS . 22.6 p -106.05 -29.97 9.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 1.0 108.301 -179.983 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 92.99 25.05 21.1 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.467 1.105 . . . . 1.0 111.006 -179.949 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 9.9 mtmm -97.0 128.65 44.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 0.777 . . . . 1.0 109.311 179.965 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -79.31 118.56 21.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 1.0 110.248 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 149.8 -52.44 0.52 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.514 1.134 . . . . 1.0 110.991 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.498 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 41.4 p-80 -110.84 161.83 15.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 0.751 . . . . 1.0 109.591 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 23.4 pt -94.2 158.61 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 1.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.568 ' HB2' ' H ' ' A' ' 16' ' ' PHE . . . -59.55 -40.57 87.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 1.0 109.331 179.965 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.415 ' O ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -64.14 -18.54 64.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 1.0 109.298 -179.99 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 8.3 t30 -116.57 29.77 7.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 1.0 109.288 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.441 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 48.9 t -78.54 107.1 10.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 1.0 108.302 179.986 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 29' ' ' ARG . . . . . 0.474 ' NH2' ' ND1' ' A' ' 23' ' ' HIS . 0.0 OUTLIER -88.82 17.68 5.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.581 1.176 . . . . 1.0 110.288 179.997 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.498 ' O ' ' CD ' ' A' ' 33' ' ' LYS . . . -132.77 66.97 77.61 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 1.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 153.58 41.72 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.483 1.78 . . . . 1.0 110.991 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 5.8 mtp180 69.67 -59.91 0.49 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 1.0 110.317 179.987 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.525 ' HZ1' ' HA ' ' A' ' 18' ' ' CYS . 3.8 mtpt 67.15 166.42 0.23 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 1.0 109.335 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 3.9 tppt? -46.81 146.23 1.69 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 1.0 109.258 -179.982 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -45.99 172.7 0.02 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.444 1.09 . . . . 1.0 110.982 179.99 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.41 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 24.7 t -61.79 114.92 3.6 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.316 -0.994 . . . . 1.0 108.316 -179.988 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -91.05 14.27 14.48 Favored 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 107.972 -1.122 . . . . 1.0 107.972 -179.941 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.3 tptt -103.87 -44.01 5.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 1.0 109.34 179.956 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.463 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 9.4 p -108.05 -25.96 10.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.113 . . . . 1.0 108.297 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 93.3 15.92 48.99 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.513 1.133 . . . . 1.0 110.971 -179.993 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.75 124.75 43.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.447 0.733 . . . . 1.0 109.273 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -83.14 130.44 35.11 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 1.0 110.254 -179.971 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 139.13 -46.57 0.96 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.451 1.094 . . . . 1.0 111.05 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.473 ' CD2' ' HA ' ' A' ' 49' ' ' CYS . 39.9 p-80 -108.64 -179.45 3.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 1.0 109.605 179.954 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 5.1 pt20 -129.16 177.19 7.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 1.0 110.325 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.3 ttp -54.74 -50.04 69.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 1.0 110.996 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 14.1 ttmt -61.4 -18.81 60.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 1.0 109.303 179.955 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -122.23 35.37 4.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 1.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.473 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 47.5 t -81.59 109.21 15.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 1.0 108.283 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 17.0 p -74.05 -2.68 25.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 1.0 110.424 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 51' ' ' GLU . . . . . 0.495 ' OE2' ' CB ' ' A' ' 55' ' ' ASN . 0.0 OUTLIER -85.9 46.37 1.31 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.426 1.079 . . . . 1.0 110.325 -179.994 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 46.8 mtt-85 39.07 29.85 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 1.0 110.295 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 53' ' ' GLN . . . . . 0.443 ' N ' ' O ' ' A' ' 51' ' ' GLU . 0.0 OUTLIER 59.89 150.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 1.0 110.269 -179.992 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 45.96 93.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 1.0 109.321 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 55' ' ' ASN . . . . . 0.495 ' CB ' ' OE2' ' A' ' 51' ' ' GLU . 8.4 p30 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 1.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 57.3 ttm . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.496 0.189 . . . . 1.0 111.021 . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -164.58 -61.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 1.0 110.29 179.961 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.56 -33.56 74.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 1.0 109.322 179.963 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -133.23 139.71 11.18 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.47 1.106 . . . . 1.0 110.963 -179.956 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 3.2 m-80 -88.68 97.32 11.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 0.734 . . . . 1.0 109.305 -179.993 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -48.91 170.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.526 1.141 . . . . 1.0 111.037 179.996 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.416 ' O ' ' CG ' ' A' ' 8' ' ' ASN . 12.5 ttp-105 -132.14 86.3 2.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 1.0 110.292 -179.967 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 8' ' ' ASN . . . . . 0.416 ' CG ' ' O ' ' A' ' 7' ' ' ARG . 4.2 p-10 43.68 -166.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 1.0 109.267 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -154.08 91.9 1.48 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.491 1.12 . . . . 1.0 110.293 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.43 ' C ' ' N ' ' A' ' 12' ' ' THR . 3.4 ptp85 -83.94 168.5 15.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 1.0 110.337 179.971 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.487 ' O ' ' CG ' ' A' ' 11' ' ' LYS . 0.0 OUTLIER 40.02 31.18 0.08 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 1.0 109.293 179.993 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.43 ' N ' ' C ' ' A' ' 10' ' ' ARG . 1.0 OUTLIER -64.71 124.22 21.36 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 1.0 110.38 -180.0 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.416 HG13 ' O ' ' A' ' 11' ' ' LYS . 12.7 m -139.64 156.15 25.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 1.0 109.328 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -130.99 123.6 29.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 1.0 109.303 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.443 ' N ' ' O ' ' A' ' 23' ' ' HIS . 41.2 t -69.57 112.63 6.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 1.0 108.281 -179.975 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 14.7 t80 -86.35 14.85 5.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 1.0 111.015 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 35.2 t30 -104.97 -44.42 4.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 1.0 109.294 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.9 p -109.22 -34.09 6.67 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.532 1.145 . . . . 1.0 108.356 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.75 26.41 9.11 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.497 1.123 . . . . 1.0 111.01 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.96 132.99 50.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 0.771 . . . . 1.0 109.273 -179.968 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -80.01 127.72 32.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 1.0 110.297 -179.981 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 144.8 -41.47 1.08 Allowed Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.47 1.106 . . . . 1.0 111.046 -179.951 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.491 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 47.6 p-80 -129.33 169.79 14.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 0.746 . . . . 1.0 109.602 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 19.1 pt -99.0 164.19 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 1.0 109.324 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.68 -40.26 87.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 1.0 109.297 -179.976 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.5 -18.54 65.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.096 . . . . 1.0 109.266 180.0 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 13.3 t-20 -109.35 19.94 18.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 1.0 109.284 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.491 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 49.0 t -76.7 113.06 13.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 1.0 108.304 -179.981 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -77.19 0.34 22.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 1.0 110.284 -179.997 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -109.79 153.59 42.96 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.483 1.114 . . . . 1.0 109.232 -179.972 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -71.48 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.505 1.792 . . . . 1.0 111.006 179.98 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -113.74 -30.79 6.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.112 . . . . 1.0 110.246 -179.947 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 179.83 -71.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 1.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 178.29 146.47 0.14 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 1.0 109.314 -179.957 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.458 ' CA ' ' HA ' ' A' ' 42' ' ' GLU . . . 143.46 155.01 6.28 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.459 1.1 . . . . 1.0 110.946 179.95 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 32.7 t -61.91 113.05 2.57 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.265 -1.013 . . . . 1.0 108.265 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 10.0 t90 -91.08 14.19 14.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 1.0 108.019 179.972 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.53 -44.05 5.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 1.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 25.6 p -108.07 -24.42 11.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 1.0 108.306 179.997 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 98.27 -7.97 62.36 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.541 1.151 . . . . 1.0 110.995 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.673 ' HD2' HH21 ' A' ' 52' ' ' ARG . 0.9 OUTLIER -74.27 107.94 6.75 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 0.742 . . . . 1.0 109.286 -179.969 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 42' ' ' GLU . . . . . 0.458 ' HA ' ' CA ' ' A' ' 35' ' ' GLY . 0.2 OUTLIER -77.35 113.75 15.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 1.0 110.303 179.973 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 150.67 -27.47 1.05 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.516 1.135 . . . . 1.0 110.963 179.966 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 44' ' ' HIS . . . . . . . . . . . . . 7.1 p-80 -134.04 -173.54 3.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 0.737 . . . . 1.0 109.587 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -157.06 -172.29 3.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.1 . . . . 1.0 110.309 179.962 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 46' ' ' MET . . . . . 0.409 ' HA ' ' CB ' ' A' ' 49' ' ' CYS . 0.0 OUTLIER -42.77 -39.3 2.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.132 . . . . 1.0 110.983 -179.988 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 47' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -39.67 -48.41 2.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 1.0 109.335 179.987 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 50.0 m-20 -134.25 45.34 2.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 1.0 109.29 179.966 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.409 ' CB ' ' HA ' ' A' ' 46' ' ' MET . 48.3 t -89.63 109.09 20.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 1.0 108.257 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 50' ' ' THR . . . . . 0.486 ' O ' ' CB ' ' A' ' 51' ' ' GLU . 9.0 t -78.15 1.39 21.46 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.508 1.13 . . . . 1.0 110.442 179.975 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 51' ' ' GLU . . . . . 0.486 ' CB ' ' O ' ' A' ' 50' ' ' THR . 2.5 tt0 84.99 -66.68 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.126 . . . . 1.0 110.287 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 52' ' ' ARG . . . . . 0.673 HH21 ' HD2' ' A' ' 41' ' ' LYS . 0.8 OUTLIER 60.03 91.71 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 1.0 110.329 -179.972 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 20.3 tp60 -161.4 70.21 0.35 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 1.0 110.298 -179.991 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -59.3 -61.12 2.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 1.0 109.362 179.962 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 1.0 109.298 179.97 . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.0 tmt? . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.506 0.193 . . . . 1.0 111.014 . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -176.07 164.46 2.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 1.0 110.294 -179.988 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.25 63.76 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 1.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 164.56 59.97 0.02 OUTLIER Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.466 1.104 . . . . 1.0 110.976 179.995 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.539 ' O ' ' CG ' ' A' ' 6' ' ' PHE . 15.7 m120 -53.51 107.34 0.24 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 0.765 . . . . 1.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.539 ' CG ' ' O ' ' A' ' 5' ' ' ASN . 27.0 m-85 -168.56 -49.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 1.0 111.0 -180.0 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.78 96.31 0.06 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 1.0 110.329 -179.993 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 4.5 p-10 40.59 89.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 1.0 109.323 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 33.3 mt-30 -80.41 -55.81 4.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 1.0 110.262 -179.958 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.01 -62.47 1.39 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 1.0 110.299 -179.989 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 5.0 ptmm? -100.67 111.4 23.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 1.0 109.286 -179.983 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 31.7 m -119.35 -68.65 0.9 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 1.0 110.379 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 12.5 m -142.67 155.01 17.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 1.0 109.276 -179.964 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.9 131.47 56.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 1.0 109.311 179.936 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 51.3 t -84.16 113.96 21.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 1.0 108.279 179.977 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.45 6.75 28.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 1.0 110.958 -179.999 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -94.59 -42.74 8.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 1.0 109.287 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 14.9 p -107.83 -40.08 5.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 1.0 108.286 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 103.38 25.07 7.55 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.469 1.106 . . . . 1.0 111.041 -179.948 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -116.15 142.67 46.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 1.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.4 pm0 -87.21 146.83 25.83 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.531 1.144 . . . . 1.0 110.269 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 125.0 -0.21 8.3 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.434 1.084 . . . . 1.0 111.004 -180.0 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 33.6 p-80 -168.07 -175.57 2.69 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 0.788 . . . . 1.0 109.605 -179.942 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 3.5 pt -120.33 164.25 16.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 1.0 109.257 -179.981 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -56.8 -38.47 72.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.448 1.092 . . . . 1.0 109.29 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.56 -28.38 68.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.12 . . . . 1.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 12.2 t-20 -95.55 15.66 19.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 1.0 109.306 -179.975 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.8 t -86.92 120.76 28.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 1.0 108.313 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 1.6 tpm_? -91.11 3.05 55.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 1.0 110.272 -179.956 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -70.21 153.56 95.17 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 1.0 109.309 179.984 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 31' ' ' PRO . . . . . 0.432 ' O ' ' N ' ' A' ' 33' ' ' LYS . 18.4 Cg_endo -74.96 55.94 4.08 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.49 1.784 . . . . 1.0 111.028 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.04 -69.86 0.12 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 1.0 110.324 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.432 ' N ' ' O ' ' A' ' 31' ' ' PRO . 20.1 tptt 67.5 152.81 0.08 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.565 1.165 . . . . 1.0 109.289 179.954 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 1.3 mmtt 68.54 165.78 0.25 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.414 1.071 . . . . 1.0 109.302 179.998 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 90.1 117.08 1.77 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.507 1.13 . . . . 1.0 111.022 179.999 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 30.4 t -74.89 115.58 14.65 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.287 -1.005 . . . . 1.0 108.287 179.982 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -91.08 14.36 14.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 1.0 107.966 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.49 -44.28 4.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 1.0 109.307 179.986 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.531 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 10.8 p -108.13 -23.75 11.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 1.0 108.314 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 89.74 11.46 63.75 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.541 1.151 . . . . 1.0 111.017 -179.98 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.401 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 0.0 OUTLIER -81.19 116.99 21.35 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.503 0.766 . . . . 1.0 109.312 -179.973 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.6 pt-20 -80.51 80.48 6.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 1.0 110.317 179.999 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -175.2 -67.77 0.05 OUTLIER Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.554 1.159 . . . . 1.0 110.984 -179.969 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.531 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 34.7 p-80 -86.14 160.85 19.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 0.734 . . . . 1.0 109.603 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 25.8 mt-30 -112.38 -174.25 2.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 1.0 110.259 -179.976 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.04 -37.34 82.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 1.0 110.998 179.96 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 1.4 tmtm? -65.59 -19.74 66.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 1.0 109.307 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -120.71 14.87 11.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 1.0 109.298 179.965 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 42.1 t -87.3 108.24 18.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 1.0 108.297 179.975 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 9.8 t -78.29 -0.3 28.23 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.546 1.154 . . . . 1.0 110.436 179.949 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -65.92 -59.7 3.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 1.0 110.323 179.963 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 2.9 tpm_? -67.11 90.95 0.21 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 1.0 110.281 -179.999 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 5.0 mt-30 -161.69 116.38 1.98 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.156 . . . . 1.0 110.267 -179.992 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 64.01 152.44 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 1.0 109.302 179.973 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 12.6 p-10 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.437 1.086 . . . . 1.0 109.344 179.972 . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.498 0.189 . . . . 1.0 111.026 . . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -39.09 -59.24 1.03 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 1.0 110.309 -179.966 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.6 168.91 3.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 1.0 109.283 179.977 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.99 -137.75 0.01 OUTLIER Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.522 1.139 . . . . 1.0 111.018 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.441 ' O ' ' N ' ' A' ' 7' ' ' ARG . 20.1 m-20 -175.44 100.88 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 0.78 . . . . 1.0 109.304 179.987 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 14.0 m-85 56.08 -85.94 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 1.0 110.993 -179.979 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.441 ' N ' ' O ' ' A' ' 5' ' ' ASN . 0.0 OUTLIER -82.26 123.56 29.15 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 1.0 110.299 179.99 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 1.6 p30 177.76 143.09 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 1.0 109.302 179.965 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.402 ' O ' ' N ' ' A' ' 11' ' ' LYS . 5.4 pm0 -178.96 149.41 0.43 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.527 1.142 . . . . 1.0 110.278 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 4.4 mmt180 68.43 -65.15 0.28 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.154 . . . . 1.0 110.295 -179.966 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.402 ' N ' ' O ' ' A' ' 9' ' ' GLN . 11.7 mtmm 66.45 144.64 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 1.0 109.257 -179.995 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 35.4 m -77.77 -3.19 40.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.532 1.145 . . . . 1.0 110.367 -179.98 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.551 HG21 HG23 ' A' ' 24' ' ' ILE . 27.7 m -44.32 159.11 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 1.0 109.293 -179.993 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.7 132.72 54.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 1.0 109.331 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.8 t -76.43 116.02 16.72 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.489 1.118 . . . . 1.0 108.294 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 7.4 t80 -85.73 13.82 6.67 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 1.0 110.986 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 17' ' ' ASN . . . . . 0.437 ' OD1' ' CA ' ' A' ' 40' ' ' GLY . 53.8 t30 -106.64 -48.7 3.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 1.0 109.28 -179.969 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 17.4 p -102.58 -32.14 10.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 1.0 108.296 -179.984 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 100.31 -4.2 56.92 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.506 1.129 . . . . 1.0 111.002 -179.988 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 66.0 mmtt -78.64 142.04 37.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 0.783 . . . . 1.0 109.362 179.975 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -93.81 138.34 32.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 1.0 110.257 -179.968 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 133.16 -12.51 5.0 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.484 1.115 . . . . 1.0 111.007 179.977 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 52.1 p-80 -151.86 164.77 36.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.417 0.716 . . . . 1.0 109.585 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.551 HG23 HG21 ' A' ' 13' ' ' VAL . 20.5 pt -97.08 161.52 2.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 1.0 109.315 -179.968 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.43 -38.18 86.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.14 . . . . 1.0 109.335 -179.97 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -66.87 -18.67 65.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 1.0 109.233 179.993 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.538 ' ND2' ' O ' ' A' ' 27' ' ' ASN . 1.4 t30 -111.07 19.23 18.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 1.0 109.304 179.981 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.613 ' SG ' ' HB2' ' A' ' 30' ' ' ALA . 45.5 t -74.65 117.27 16.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 1.0 108.261 -179.992 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 29' ' ' ARG . . . . . 0.408 ' O ' ' N ' ' A' ' 31' ' ' PRO . 79.4 mtp180 -79.34 1.52 24.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 1.0 110.277 179.99 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.613 ' HB2' ' SG ' ' A' ' 28' ' ' CYS . . . -39.48 99.87 0.2 Allowed Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 1.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 31' ' ' PRO . . . . . 0.408 ' N ' ' O ' ' A' ' 29' ' ' ARG . 18.3 Cg_endo -74.97 59.19 5.11 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.511 1.795 . . . . 1.0 110.989 179.998 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.4 ttt180 39.02 90.95 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 1.0 110.297 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.452 ' CD ' ' HD3' ' A' ' 34' ' ' LYS . 0.0 OUTLIER -152.37 -46.59 0.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 1.0 109.309 179.981 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.467 ' CG ' ' HB3' ' A' ' 42' ' ' GLU . 1.7 mppt? -50.4 -90.76 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 1.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.403 ' N ' ' HA ' ' A' ' 42' ' ' GLU . . . -168.39 -124.35 0.72 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.48 1.113 . . . . 1.0 111.035 179.957 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.585 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 44.9 t -43.16 119.3 1.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.312 -0.995 . . . . 1.0 108.312 179.964 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 4.4 t90 -90.81 13.74 15.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 1.0 107.989 -179.985 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.416 ' HG2' ' NE ' ' A' ' 52' ' ' ARG . 1.5 tptm -105.59 -45.31 4.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 1.0 109.263 -179.969 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.446 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 16.6 p -108.25 -26.29 10.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 1.0 108.289 -179.978 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.437 ' CA ' ' OD1' ' A' ' 17' ' ' ASN . . . 93.39 20.24 33.0 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.517 1.136 . . . . 1.0 110.982 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -81.54 109.18 15.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 0.769 . . . . 1.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 42' ' ' GLU . . . . . 0.483 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 2.7 pt-20 -71.06 68.16 0.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 1.0 110.312 179.983 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -171.72 -71.28 0.04 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.468 1.105 . . . . 1.0 111.015 179.97 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.585 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 1.7 p-80 -81.85 165.81 20.5 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 0.755 . . . . 1.0 109.634 179.98 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.446 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.0 OUTLIER -117.44 171.08 8.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 1.0 110.301 -179.992 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.3 mtp -55.83 -52.27 64.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 1.0 110.969 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -59.12 -18.52 36.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 1.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -129.45 39.28 3.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 1.0 109.307 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.566 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 40.9 t -78.7 106.93 11.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 1.0 108.307 179.99 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 9.3 t -91.14 10.12 28.23 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.517 1.136 . . . . 1.0 110.427 179.973 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -171.79 115.71 0.37 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 1.0 110.318 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 52' ' ' ARG . . . . . 0.482 ' CG ' ' SG ' ' A' ' 49' ' ' CYS . 0.2 OUTLIER -152.36 -55.52 0.13 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 1.0 110.328 179.987 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER 60.81 170.69 0.1 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 1.0 110.258 179.959 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 61.18 169.59 0.1 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 1.0 109.302 179.994 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 14.3 p30 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.123 . . . . 1.0 109.282 179.987 . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 025 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.488 ' O ' ' CG ' ' A' ' 2' ' ' GLN . 43.2 mmm . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.55 0.214 . . . . 1.0 111.026 . . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.488 ' CG ' ' O ' ' A' ' 1' ' ' MET . 14.0 pt20 47.71 -174.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 1.0 110.314 179.986 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 39.2 mtmt 67.16 -72.15 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 1.0 109.365 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.45 ' N ' ' O ' ' A' ' 2' ' ' GLN . . . 63.49 -175.59 9.18 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.517 1.136 . . . . 1.0 111.016 179.981 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 8.3 p-10 -177.3 157.27 1.31 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 0.75 . . . . 1.0 109.354 -179.965 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 27.4 p90 -100.31 170.67 8.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 1.0 111.027 179.989 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.409 HH21 ' CA ' ' A' ' 22' ' ' GLY . 3.5 ttt180 63.31 110.31 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 1.0 110.323 -179.954 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -73.74 -56.12 5.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 1.0 109.325 179.971 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 69.1 tp60 -178.24 83.57 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 1.0 110.3 179.975 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 61.82 131.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.1 . . . . 1.0 110.288 179.949 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.8 ttmm 55.98 88.4 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 1.0 109.323 -179.969 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 20.1 m -125.14 -52.37 1.64 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.537 1.148 . . . . 1.0 110.368 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.529 HG21 ' CG2' ' A' ' 24' ' ' ILE . 0.1 OUTLIER -132.13 162.55 39.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 1.0 109.28 -179.996 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -116.75 117.7 30.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 1.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 44.8 t -61.46 114.9 3.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 1.0 108.309 -179.995 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 16' ' ' PHE . . . . . 0.552 ' CD1' ' HE2' ' A' ' 47' ' ' LYS . 13.1 m-85 -84.71 11.56 8.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.559 1.162 . . . . 1.0 110.985 -179.959 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 51.9 t30 -101.03 -47.04 4.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 1.0 109.325 179.966 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 13.5 p -104.28 -37.33 7.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 1.0 108.334 179.984 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 100.49 23.99 9.8 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.468 1.105 . . . . 1.0 111.023 -179.993 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.44 138.91 40.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 0.763 . . . . 1.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 pt-20 -88.5 127.58 35.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 1.0 110.294 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.409 ' CA ' HH21 ' A' ' 7' ' ' ARG . . . 140.81 -25.06 2.58 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.528 1.143 . . . . 1.0 111.026 -179.965 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 44.2 p-80 -142.58 167.14 22.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 0.777 . . . . 1.0 109.614 179.973 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.529 ' CG2' HG21 ' A' ' 13' ' ' VAL . 15.0 pt -105.55 167.69 2.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 1.0 109.326 -179.988 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.07 -38.4 82.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 1.0 109.249 -179.933 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.07 -19.56 64.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.499 1.124 . . . . 1.0 109.278 -179.984 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -112.84 26.89 10.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 1.0 109.279 -179.989 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.433 ' O ' ' CB ' ' A' ' 29' ' ' ARG . 10.3 t -88.78 -156.97 0.41 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 1.0 108.316 179.99 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 29' ' ' ARG . . . . . 0.433 ' CB ' ' O ' ' A' ' 28' ' ' CYS . 0.0 OUTLIER 162.82 -28.32 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.122 . . . . 1.0 110.328 179.998 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -120.55 87.96 42.18 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 109.284 179.987 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 178.58 7.08 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.491 1.785 . . . . 1.0 111.033 179.989 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.455 ' CZ ' ' HG2' ' A' ' 45' ' ' GLN . 0.0 OUTLIER -64.77 167.84 6.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 1.0 110.332 -179.993 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -149.82 47.86 0.93 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 1.0 109.244 -179.953 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 34' ' ' LYS . . . . . 0.558 ' HE3' ' CE3' ' A' ' 37' ' ' TRP . 2.3 pttp 177.02 -44.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.122 . . . . 1.0 109.264 179.99 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 144.76 -139.46 8.49 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.528 1.142 . . . . 1.0 110.962 -179.964 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 35.0 t -67.53 116.67 8.52 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.268 -1.012 . . . . 1.0 108.268 -179.992 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.558 ' CE3' ' HE3' ' A' ' 34' ' ' LYS . 2.0 t90 -91.12 14.29 14.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 1.0 108.009 179.976 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.417 ' HE2' ' CG ' ' A' ' 46' ' ' MET . 1.8 tppt? -105.55 -44.84 4.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 1.0 109.293 -179.982 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 14.9 p -108.25 -22.65 12.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 1.0 108.296 -179.968 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.8 -5.63 79.48 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.474 1.109 . . . . 1.0 111.014 -179.992 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.19 135.96 36.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 0.751 . . . . 1.0 109.291 -179.964 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 12.1 pt-20 -97.01 135.68 38.67 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.518 1.136 . . . . 1.0 110.306 179.991 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 137.9 -41.91 1.33 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.516 1.135 . . . . 1.0 111.003 -179.991 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 44' ' ' HIS . . . . . . . . . . . . . 4.9 p-80 -111.88 178.13 4.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.763 . . . . 1.0 109.603 179.991 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.455 ' HG2' ' CZ ' ' A' ' 32' ' ' ARG . 34.4 mt-30 -125.25 175.42 7.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 1.0 110.323 179.963 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 46' ' ' MET . . . . . 0.417 ' CG ' ' HE2' ' A' ' 38' ' ' LYS . 0.9 OUTLIER -59.58 -40.83 88.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 1.0 110.998 179.98 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 47' ' ' LYS . . . . . 0.552 ' HE2' ' CD1' ' A' ' 16' ' ' PHE . 5.6 ttmm -66.78 -18.66 65.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 1.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -118.73 15.11 13.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 1.0 109.3 179.966 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.496 ' SG ' ' CG ' ' A' ' 51' ' ' GLU . 45.3 t -80.9 108.91 14.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 1.0 108.31 179.976 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 14.6 t -92.3 8.44 38.29 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 1.0 110.393 179.979 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 51' ' ' GLU . . . . . 0.496 ' CG ' ' SG ' ' A' ' 49' ' ' CYS . 1.6 pp20? -54.76 -21.84 12.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 1.0 110.291 179.979 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 52' ' ' ARG . . . . . 0.415 ' HG3' ' N ' ' A' ' 53' ' ' GLN . 0.1 OUTLIER -48.39 -32.47 7.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 1.0 110.31 -179.987 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 53' ' ' GLN . . . . . 0.415 ' N ' ' HG3' ' A' ' 52' ' ' ARG . 5.1 mt-30 -171.41 -63.39 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 1.0 110.319 -179.97 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -177.95 165.3 1.96 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 1.0 109.266 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 16.8 p30 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 1.0 109.299 179.992 . . . . . . . . 0 0 . 1 . 025 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 025 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 026 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.518 0.199 . . . . 1.0 111.018 . . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -54.48 -60.98 2.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 1.0 110.27 -179.997 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.6 tttp -67.86 149.6 49.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 1.0 109.343 179.968 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -40.53 -74.6 0.14 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.507 1.129 . . . . 1.0 110.99 -179.957 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -178.03 113.76 0.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 0.755 . . . . 1.0 109.313 -179.961 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -166.88 168.88 13.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 1.0 110.946 -179.984 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.31 -45.05 24.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.447 1.092 . . . . 1.0 110.302 179.967 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER 67.66 104.36 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 1.0 109.293 179.977 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.83 -34.12 0.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 1.0 110.295 179.992 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 61.65 133.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 1.0 110.285 -179.967 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 74.28 123.85 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 1.0 109.33 -179.998 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.691 HG22 HG22 ' A' ' 13' ' ' VAL . 50.8 m -75.51 -96.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 1.0 110.414 179.969 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.691 HG22 HG22 ' A' ' 12' ' ' THR . 35.8 m -156.35 -168.56 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 1.0 109.303 -179.999 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 2.0 pttm -93.11 128.69 39.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.46 1.1 . . . . 1.0 109.285 -179.987 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 42.8 t -82.09 114.62 20.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 1.0 108.311 179.996 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 69.1 m-85 -82.71 8.83 11.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.107 . . . . 1.0 110.986 179.998 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 17' ' ' ASN . . . . . 0.442 ' HB2' ' CB ' ' A' ' 25' ' ' ALA . 10.3 t30 -95.93 -55.41 2.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 1.0 109.3 180.0 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 10.6 p -97.86 -32.73 11.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 1.0 108.292 -179.99 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.21 2.59 51.27 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.514 1.134 . . . . 1.0 110.971 179.929 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.5 mttp -92.85 153.73 18.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 0.768 . . . . 1.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.9 pt-20 -99.52 147.52 25.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 1.0 110.328 179.992 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 118.96 8.91 9.27 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.484 1.115 . . . . 1.0 110.999 -179.994 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 43.3 p-80 -175.45 170.65 2.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 0.794 . . . . 1.0 109.619 -179.952 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.632 HG22 ' CG2' ' A' ' 13' ' ' VAL . 28.1 pt -111.67 165.42 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 1.0 109.307 -179.978 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.442 ' CB ' ' HB2' ' A' ' 17' ' ' ASN . . . -58.05 -39.57 78.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 1.0 109.303 180.0 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.29 -19.41 65.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 1.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -115.29 27.62 9.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 1.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.418 ' SG ' ' HB3' ' A' ' 30' ' ' ALA . 12.1 t -82.27 115.79 21.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 1.0 108.289 -179.971 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 26.1 ttt85 -79.58 1.71 24.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.147 . . . . 1.0 110.313 179.996 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.418 ' HB3' ' SG ' ' A' ' 28' ' ' CYS . . . -71.39 153.64 93.86 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 1.0 109.292 179.994 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -179.82 5.36 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.48 1.779 . . . . 1.0 111.006 179.995 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.26 58.62 1.29 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 1.0 110.257 -179.979 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.8 ttpm? -63.49 129.24 39.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 1.0 109.306 179.99 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 10.1 mttt -158.05 -73.89 0.09 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 1.0 109.313 179.986 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -155.99 155.04 26.0 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.558 1.161 . . . . 1.0 110.998 179.967 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.405 ' N ' ' O ' ' A' ' 44' ' ' HIS . 26.6 t -56.29 115.16 2.31 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.278 -1.008 . . . . 1.0 108.278 -179.974 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -90.95 14.09 14.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 1.0 108.014 179.988 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.77 -44.03 5.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 1.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 9.0 p -108.1 -26.63 10.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 1.0 108.281 -179.991 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 95.96 15.42 42.33 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.502 1.126 . . . . 1.0 111.021 -179.936 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.8 mmtm -73.58 124.26 25.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 0.787 . . . . 1.0 109.308 -179.957 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -83.61 55.05 3.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 1.0 110.249 -179.953 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -156.71 -75.99 0.02 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.5 1.125 . . . . 1.0 110.992 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.405 ' O ' ' N ' ' A' ' 36' ' ' CYS . 16.7 p-80 -78.66 166.55 22.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 0.767 . . . . 1.0 109.585 -179.959 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.443 ' O ' ' N ' ' A' ' 49' ' ' CYS . 5.7 pt20 -118.2 177.37 4.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 1.0 110.341 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 2.9 mtp -56.87 -42.87 80.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 1.0 111.012 179.991 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 10.8 ttpt -67.23 -19.64 65.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 1.0 109.339 179.981 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.05 15.83 17.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 1.0 109.271 -179.953 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.443 ' N ' ' O ' ' A' ' 45' ' ' GLN . 48.0 t -85.66 107.32 17.49 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 1.0 108.275 -179.98 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 50' ' ' THR . . . . . 0.454 ' O ' ' CB ' ' A' ' 51' ' ' GLU . 43.5 p -69.49 -8.16 44.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 1.0 110.419 179.958 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 51' ' ' GLU . . . . . 0.454 ' CB ' ' O ' ' A' ' 50' ' ' THR . 1.7 mt-10 164.51 -83.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.14 . . . . 1.0 110.281 179.961 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 52' ' ' ARG . . . . . 0.424 ' O ' ' N ' ' A' ' 54' ' ' ALA . 0.1 OUTLIER -159.25 -169.49 2.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 1.0 110.263 -179.969 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 53' ' ' GLN . . . . . 0.404 ' HG2' ' NH1' ' A' ' 52' ' ' ARG . 0.0 OUTLIER -68.98 63.2 0.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 1.0 110.244 -179.979 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 54' ' ' ALA . . . . . 0.424 ' N ' ' O ' ' A' ' 52' ' ' ARG . . . -164.6 159.8 19.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 1.0 109.28 -179.998 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 65.4 m-80 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.443 1.09 . . . . 1.0 109.342 -179.983 . . . . . . . . 0 0 . 1 . 026 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 026 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 027 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.469 0.176 . . . . 1.0 111.012 . . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 56.94 162.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 1.0 110.285 -180.0 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -73.99 176.57 6.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 1.0 109.278 179.987 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -52.22 123.99 23.56 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.448 1.092 . . . . 1.0 110.988 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.425 ' O ' ' N ' ' A' ' 7' ' ' ARG . 3.7 p30 -115.91 95.19 5.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 0.758 . . . . 1.0 109.261 -179.977 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 3.5 t80 68.52 -61.69 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.127 . . . . 1.0 111.003 179.989 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.425 ' N ' ' O ' ' A' ' 5' ' ' ASN . 0.0 OUTLIER -139.09 164.8 28.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 1.0 110.296 -179.975 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -154.14 -53.07 0.1 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.095 . . . . 1.0 109.31 179.985 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 19.9 mm100 64.41 137.53 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.486 1.116 . . . . 1.0 110.3 179.968 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 1.8 tmt_? -60.67 -63.36 1.32 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 1.0 110.297 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 2.7 mtmp? -150.51 -54.56 0.15 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 1.0 109.312 179.958 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 2.5 m -64.59 93.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.112 . . . . 1.0 110.44 179.969 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 17.2 m -63.78 171.39 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 1.0 109.327 179.993 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 6.1 pttp -128.71 136.02 50.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.127 . . . . 1.0 109.308 -179.993 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 54.0 t -85.46 113.12 21.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 1.0 108.31 179.994 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.44 9.58 17.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.133 . . . . 1.0 111.014 -179.997 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 17.5 t-20 -98.77 -41.87 7.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.097 . . . . 1.0 109.305 179.991 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 21.2 p -108.93 -39.55 5.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.133 . . . . 1.0 108.285 -179.987 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.95 26.8 6.9 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.523 1.139 . . . . 1.0 111.032 -179.953 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -114.06 139.28 49.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 0.767 . . . . 1.0 109.283 -179.992 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.7 pt-20 -83.79 144.36 29.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 1.0 110.311 -179.983 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 121.72 3.99 9.85 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.526 1.141 . . . . 1.0 110.998 179.952 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 30.9 p-80 -174.48 174.02 2.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 0.746 . . . . 1.0 109.573 179.988 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 29.8 pt -113.39 168.92 5.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 1.0 109.275 179.994 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.63 -33.95 74.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 1.0 109.33 179.958 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 7.9 tptm -68.12 -19.31 64.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.581 1.176 . . . . 1.0 109.314 179.986 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -107.6 15.8 24.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 1.0 109.322 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 10.2 t -88.88 116.16 26.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 1.0 108.283 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 8.3 ptm180 -82.15 2.11 33.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 1.0 110.307 179.958 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -126.96 91.38 47.13 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 1.0 109.335 -179.994 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -60.03 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.481 1.779 . . . . 1.0 111.016 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 47.4 mtp85 51.53 85.81 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.565 1.165 . . . . 1.0 110.336 -179.986 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -171.51 72.48 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 1.0 109.309 -179.956 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 2.7 ptmm? -53.83 170.88 0.11 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 1.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 117.23 -176.53 16.23 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.46 1.1 . . . . 1.0 111.027 -179.993 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.561 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 25.1 t -80.44 114.77 19.57 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 108.326 -0.99 . . . . 1.0 108.326 179.983 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -91.09 14.28 14.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 1.0 108.022 -179.991 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.4 ' NZ ' ' SG ' ' A' ' 49' ' ' CYS . 16.8 ttpt -104.28 -44.02 5.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.12 . . . . 1.0 109.328 179.978 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 13.0 p -108.06 -24.78 11.43 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 1.0 108.306 179.947 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 98.84 -9.95 62.13 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.528 1.143 . . . . 1.0 110.993 -179.989 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -61.3 107.11 0.71 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 0.752 . . . . 1.0 109.266 -179.975 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -79.58 86.77 5.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 1.0 110.276 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 178.57 -57.21 0.09 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.565 1.166 . . . . 1.0 110.994 -179.99 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.561 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 4.3 p-80 -90.25 158.78 17.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 0.747 . . . . 1.0 109.65 179.977 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.417 ' O ' ' N ' ' A' ' 49' ' ' CYS . 4.2 mt-30 -103.3 170.9 7.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 1.0 110.266 -179.967 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 46' ' ' MET . . . . . 0.446 ' SD ' ' N ' ' A' ' 47' ' ' LYS . 0.0 OUTLIER -58.11 -40.99 82.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 1.0 110.978 -179.978 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 47' ' ' LYS . . . . . 0.446 ' N ' ' SD ' ' A' ' 46' ' ' MET . 4.3 tmtm? -67.1 -19.98 65.72 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 1.0 109.294 -179.984 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.55 15.24 16.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 1.0 109.287 -179.98 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.43 ' SG ' ' N ' ' A' ' 50' ' ' THR . 37.0 t -74.49 -103.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.441 1.088 . . . . 1.0 108.309 -179.996 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 50' ' ' THR . . . . . 0.43 ' N ' ' SG ' ' A' ' 49' ' ' CYS . 2.9 m 71.49 4.02 4.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 1.0 110.364 179.994 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -115.74 65.47 0.7 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.125 . . . . 1.0 110.327 179.988 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 52' ' ' ARG . . . . . 0.404 ' O ' ' N ' ' A' ' 54' ' ' ALA . 1.2 ptt180 -64.68 -32.65 74.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 1.0 110.306 -179.983 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 53' ' ' GLN . . . . . 0.608 ' O ' ' HB3' ' A' ' 54' ' ' ALA . 4.1 tp-100 69.23 -63.66 0.36 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 1.0 110.319 -179.989 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 54' ' ' ALA . . . . . 0.608 ' HB3' ' O ' ' A' ' 53' ' ' GLN . . . 78.23 -65.55 0.24 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.107 . . . . 1.0 109.344 180.0 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 53.0 p-10 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 1.0 109.294 179.997 . . . . . . . . 0 0 . 1 . 027 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 027 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 028 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.575 0.226 . . . . 1.0 111.019 . . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.2 pt20 -50.94 -39.36 54.64 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.448 1.093 . . . . 1.0 110.313 -179.986 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 13.5 mtpt 66.4 75.56 0.33 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 1.0 109.288 179.96 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -161.03 -165.94 18.77 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.525 1.14 . . . . 1.0 110.961 -179.981 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 10.3 t30 62.72 132.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 0.775 . . . . 1.0 109.331 -179.997 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 37.1 t80 -150.1 95.79 2.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 1.0 110.975 -179.975 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 2.2 tpt180 71.52 -59.85 0.54 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 1.128 . . . . 1.0 110.262 179.965 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 79.4 m-20 -61.3 110.62 1.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.147 . . . . 1.0 109.312 -179.97 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -167.27 -42.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.103 . . . . 1.0 110.269 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.462 ' O ' ' CG ' ' A' ' 11' ' ' LYS . 0.0 OUTLIER 170.58 -38.98 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.15 . . . . 1.0 110.293 179.996 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.462 ' CG ' ' O ' ' A' ' 10' ' ' ARG . 7.2 ptpp? 49.83 -177.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 1.0 109.299 -179.992 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.48 HG23 ' N ' ' A' ' 13' ' ' VAL . 13.4 t 38.81 -150.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 1.0 110.404 179.994 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.685 HG21 HG23 ' A' ' 24' ' ' ILE . 24.6 m -123.7 160.02 27.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.135 . . . . 1.0 109.278 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 14' ' ' LYS . . . . . 0.446 ' HE2' ' CZ ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -130.73 130.3 43.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.546 1.154 . . . . 1.0 109.266 -179.947 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 23' ' ' HIS . 45.4 t -69.04 111.26 4.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.1 . . . . 1.0 108.287 179.981 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -86.44 7.74 24.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 1.0 110.973 -179.996 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 51.8 t30 -95.87 -44.87 7.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.433 1.083 . . . . 1.0 109.328 179.955 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 23.5 p -106.28 -37.7 6.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 1.0 108.262 -179.982 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 111.42 -5.67 28.26 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.477 1.111 . . . . 1.0 111.017 -179.963 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -72.48 131.31 42.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 0.766 . . . . 1.0 109.299 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 17.2 pt-20 -87.0 131.58 34.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 1.0 110.308 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 138.53 -46.09 1.0 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.521 1.138 . . . . 1.0 110.992 -179.983 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.429 ' O ' ' N ' ' A' ' 15' ' ' CYS . 45.8 p-80 -117.02 164.26 14.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.445 0.732 . . . . 1.0 109.586 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.685 HG23 HG21 ' A' ' 13' ' ' VAL . 30.5 pt -98.15 165.04 2.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 1.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.35 -40.76 83.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 1.0 109.308 179.99 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.403 ' NZ ' ' OD1' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -64.89 -19.06 65.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.473 1.108 . . . . 1.0 109.277 -179.994 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.403 ' OD1' ' NZ ' ' A' ' 26' ' ' LYS . 24.6 m-20 -109.72 15.86 22.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 1.0 109.279 -179.99 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.445 ' SG ' ' HB2' ' A' ' 30' ' ' ALA . 27.7 t -70.72 112.96 7.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.154 . . . . 1.0 108.342 179.948 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 29' ' ' ARG . . . . . 0.405 ' O ' ' N ' ' A' ' 31' ' ' PRO . 5.9 mtp180 -81.43 0.08 39.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 1.0 110.309 -179.976 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.445 ' HB2' ' SG ' ' A' ' 28' ' ' CYS . . . -39.6 99.95 0.2 Allowed Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 1.0 109.268 -179.983 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 31' ' ' PRO . . . . . 0.405 ' N ' ' O ' ' A' ' 29' ' ' ARG . 18.4 Cg_endo -74.97 -49.98 0.14 Allowed 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.489 1.784 . . . . 1.0 111.017 179.974 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -140.53 163.15 33.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 1.0 110.292 -179.99 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.93 -59.78 1.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 1.0 109.323 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -40.49 118.28 0.92 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.457 1.098 . . . . 1.0 109.331 179.979 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 124.51 118.28 2.32 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.52 1.137 . . . . 1.0 111.046 -179.977 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.556 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 29.2 t -53.28 116.11 2.25 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 108.289 -1.004 . . . . 1.0 108.289 -179.966 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 10.8 m95 -90.92 14.1 14.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 1.0 107.977 -179.997 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.32 -44.02 5.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 1.0 109.29 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 6.0 p -108.21 -26.13 10.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 1.0 108.276 -179.997 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 93.35 10.15 59.69 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.497 1.123 . . . . 1.0 111.028 -179.999 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 4.9 tmtp? -83.85 136.94 33.92 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 0.76 . . . . 1.0 109.279 -179.986 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 42' ' ' GLU . . . . . 0.441 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 7.2 pt-20 -90.21 111.26 22.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 1.143 . . . . 1.0 110.283 -179.987 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 155.07 -55.52 0.41 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.535 1.147 . . . . 1.0 110.967 179.993 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.556 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 17.4 p-80 -105.74 169.7 8.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 0.758 . . . . 1.0 109.606 -179.985 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 7.7 pt20 -118.74 177.23 4.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 1.0 110.333 179.987 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -54.21 -51.99 62.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 1.0 111.012 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 25.9 tptt -59.43 -19.86 50.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 1.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -122.63 38.49 4.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 1.0 109.323 179.992 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.552 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 53.8 t -82.07 109.5 16.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.459 1.1 . . . . 1.0 108.301 -179.989 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 8.6 t -86.32 3.47 43.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 1.0 110.392 -179.984 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER 178.31 127.62 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.153 . . . . 1.0 110.292 -179.994 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 52' ' ' ARG . . . . . 0.438 ' O ' ' N ' ' A' ' 54' ' ' ALA . 19.6 ttt85 -99.6 97.85 8.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 1.0 110.313 179.977 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 53' ' ' GLN . . . . . 0.431 ' O ' ' HB3' ' A' ' 54' ' ' ALA . 0.0 OUTLIER 38.51 -97.22 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.464 1.102 . . . . 1.0 110.314 -179.989 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 54' ' ' ALA . . . . . 0.438 ' N ' ' O ' ' A' ' 52' ' ' ARG . . . 68.59 -68.43 0.18 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 1.106 . . . . 1.0 109.334 179.981 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 55' ' ' ASN . . . . . 0.404 ' N ' ' O ' ' A' ' 53' ' ' GLN . 2.5 p-10 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.452 1.095 . . . . 1.0 109.289 -179.994 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 028 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 029 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.55 0.214 . . . . 1.0 111.043 . . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -173.15 57.79 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 1.0 110.323 -179.986 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.57 167.63 6.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 1.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -50.67 179.74 0.03 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.542 1.151 . . . . 1.0 111.024 -179.987 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 2.1 p30 -169.34 -51.59 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 0.77 . . . . 1.0 109.31 -179.999 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -165.25 163.91 20.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 1.0 111.023 179.984 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.638 HH21 ' HA ' ' A' ' 10' ' ' ARG . 0.5 OUTLIER 40.38 -161.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 1.0 110.271 -179.989 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' A' A ' 8' ' ' ASN . . . . . 0.401 ' N ' ' HG3' ' A' ' 7' ' ' ARG . 26.7 m-20 -170.24 -58.94 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 1.0 109.345 -179.952 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.502 ' HB3' HG12 ' A' ' 13' ' ' VAL . 60.7 tp60 -49.01 118.21 2.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 1.0 110.278 179.956 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.638 ' HA ' HH21 ' A' ' 7' ' ' ARG . 0.6 OUTLIER -56.03 -59.42 4.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.085 . . . . 1.0 110.301 179.988 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.89 176.16 9.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.105 . . . . 1.0 109.32 179.964 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 5.1 t -59.04 148.27 31.57 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 1.0 110.361 -179.968 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.714 HG21 HG23 ' A' ' 24' ' ' ILE . 6.2 m -103.8 165.25 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 1.0 109.237 -179.979 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.91 128.08 45.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 1.0 109.317 179.959 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 48.7 t -80.37 112.99 18.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 1.0 108.352 179.98 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -86.15 11.61 11.52 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.456 1.097 . . . . 1.0 111.009 179.997 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 50.5 t-20 -101.12 -40.7 7.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 1.0 109.31 179.994 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 21.0 p -110.62 -39.9 4.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 1.0 108.313 -179.984 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 103.76 25.78 7.08 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.533 1.146 . . . . 1.0 110.981 179.982 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.1 mtmm -106.94 135.44 48.5 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 0.777 . . . . 1.0 109.284 179.975 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -85.4 120.74 27.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 1.0 110.317 179.988 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 155.23 -55.62 0.41 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.479 1.112 . . . . 1.0 111.019 -179.983 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.496 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 47.3 p-80 -112.53 164.48 13.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 0.756 . . . . 1.0 109.645 179.967 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.714 HG23 HG21 ' A' ' 13' ' ' VAL . 18.8 pt -94.07 158.67 2.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 1.0 109.31 -179.987 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.51 -37.87 76.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 1.0 109.277 -179.973 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.8 ttpt -63.5 -18.89 64.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 1.0 109.272 -179.959 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -120.4 31.06 6.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 1.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.64 ' SG ' ' HB2' ' A' ' 30' ' ' ALA . 52.9 t -78.41 113.1 16.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.538 1.149 . . . . 1.0 108.339 179.972 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 37.5 mtm180 -84.43 8.83 15.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 1.0 110.302 -180.0 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.64 ' HB2' ' SG ' ' A' ' 28' ' ' CYS . . . -40.49 153.6 0.21 Allowed Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 1.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -16.03 20.39 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.524 1.802 . . . . 1.0 110.984 -179.994 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -42.76 160.49 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.137 . . . . 1.0 110.308 179.986 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.5 mmmt -152.92 -165.27 2.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 1.0 109.285 179.985 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 2.7 mtpt 74.81 -63.27 0.43 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 1.0 109.26 179.985 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 79.85 -150.81 33.04 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.481 1.113 . . . . 1.0 111.007 -179.973 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.1 t -69.95 114.75 8.42 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.255 -1.017 . . . . 1.0 108.255 -179.974 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.5 OUTLIER -91.1 14.43 14.13 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 1.0 108.021 179.942 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.462 ' HZ1' ' HG3' ' A' ' 52' ' ' ARG . 1.2 tttp -104.78 -44.04 4.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 1.0 109.322 179.982 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.413 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 16.7 p -108.12 -24.11 11.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 1.0 108.297 179.994 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.57 -4.92 69.87 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.493 1.121 . . . . 1.0 111.0 179.983 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -86.01 139.81 30.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.554 0.796 . . . . 1.0 109.346 179.963 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 12.8 pt-20 -97.91 160.94 13.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 1.0 110.28 -179.975 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 100.44 -6.56 57.7 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.52 1.137 . . . . 1.0 110.986 179.967 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.43 ' CD2' ' N ' ' A' ' 45' ' ' GLN . 6.8 p-80 -151.64 -173.11 4.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 0.761 . . . . 1.0 109.603 179.993 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.45 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.2 OUTLIER -168.13 -170.77 1.37 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 1.0 110.285 -179.963 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' A' A ' 46' ' ' MET . . . . . 0.403 ' O ' ' C ' ' A' ' 47' ' ' LYS . 2.5 ptt? -46.35 -42.84 15.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 1.0 111.018 179.952 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 47' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 46' ' ' MET . 1.9 tmtm? -40.27 -40.89 1.23 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 1.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -142.63 42.3 1.6 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 1.0 109.313 -179.967 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.45 ' N ' ' O ' ' A' ' 45' ' ' GLN . 45.4 t -80.78 108.61 14.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 1.0 108.305 179.99 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 9.0 t -71.45 -5.25 31.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 1.0 110.383 179.992 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -113.1 79.57 1.25 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 1.0 110.315 -179.986 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 52' ' ' ARG . . . . . 0.462 ' HG3' ' HZ1' ' A' ' 38' ' ' LYS . 1.4 ttm-85 -121.03 111.69 17.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 1.0 110.271 -179.991 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 14.1 mm100 -96.93 67.58 2.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 1.0 110.323 179.978 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -121.85 -61.17 1.53 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 1.0 109.268 -179.992 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.3 p-10 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 1.0 109.331 -179.961 . . . . . . . . 0 0 . 1 . 029 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 029 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 030 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.463 0.173 . . . . 1.0 111.013 . . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.07 170.74 1.49 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 1.0 110.281 179.99 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -61.34 -64.48 0.93 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 1.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -65.41 99.59 0.4 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.469 1.106 . . . . 1.0 111.012 179.981 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 1.3 t30 -116.67 140.33 49.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 0.757 . . . . 1.0 109.315 179.968 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.7 p90 -153.25 45.95 0.66 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 1.0 111.003 -179.999 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -176.05 146.04 0.67 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 1.0 110.297 179.966 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 1.8 t-20 177.59 128.68 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 1.0 109.257 179.984 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 11.8 tp60 75.96 -56.51 0.59 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.545 1.153 . . . . 1.0 110.289 179.99 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -174.65 95.04 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 1.0 110.293 179.987 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.754 ' HG3' HG23 ' A' ' 12' ' ' THR . 0.0 OUTLIER 44.36 -167.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 1.0 109.275 179.995 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.754 HG23 ' HG3' ' A' ' 11' ' ' LYS . 18.9 p 46.15 -169.67 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.574 1.171 . . . . 1.0 110.397 -179.993 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 35.0 m -148.7 171.8 2.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 1.0 109.314 -179.978 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -138.25 142.22 39.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 1.0 109.298 179.968 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.444 ' N ' ' O ' ' A' ' 23' ' ' HIS . 50.4 t -84.01 112.45 20.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 1.0 108.319 179.978 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.88 14.14 6.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 1.0 110.997 179.987 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 59.3 t30 -104.47 -42.35 5.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 1.0 109.273 -179.961 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 23.5 p -109.88 -37.65 5.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 1.0 108.289 -179.977 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 101.42 26.96 7.46 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.536 1.147 . . . . 1.0 111.014 -179.982 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.87 128.32 53.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 0.765 . . . . 1.0 109.322 179.95 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -76.4 137.12 39.55 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.508 1.13 . . . . 1.0 110.305 179.985 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 131.14 -41.79 1.47 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.482 1.114 . . . . 1.0 110.998 179.947 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.444 ' O ' ' N ' ' A' ' 15' ' ' CYS . 33.9 p-80 -125.43 167.03 15.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 0.784 . . . . 1.0 109.624 179.963 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 33.1 pt -105.15 168.7 2.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 1.0 109.245 -179.965 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.37 -39.24 86.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 1.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.1 ttpp -66.64 -18.6 65.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 1.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.7 t30 -110.97 18.6 19.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 1.0 109.286 -179.938 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 36.4 t -79.59 111.75 16.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 1.0 108.313 -179.983 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 29' ' ' ARG . . . . . 0.417 ' O ' ' C ' ' A' ' 30' ' ' ALA . 6.2 ptp180 -85.36 -2.72 58.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 1.0 110.285 -179.973 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.417 ' C ' ' O ' ' A' ' 29' ' ' ARG . . . -39.5 99.98 0.21 Allowed Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 1.0 109.27 -179.988 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 31' ' ' PRO . . . . . 0.412 ' N ' ' O ' ' A' ' 29' ' ' ARG . 18.4 Cg_endo -75.05 70.59 5.29 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.498 1.789 . . . . 1.0 110.978 179.977 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 6.1 ptm180 -133.24 -45.85 0.84 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.546 1.154 . . . . 1.0 110.307 179.962 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -167.75 169.21 11.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.15 . . . . 1.0 109.314 -179.984 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -169.05 -73.21 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 1.0 109.313 179.99 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -148.4 -176.94 22.27 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.524 1.14 . . . . 1.0 110.976 -179.989 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 24.6 t -89.61 114.69 26.31 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.302 -0.999 . . . . 1.0 108.302 -179.989 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -91.02 14.21 14.59 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.024 -1.102 . . . . 1.0 108.024 179.987 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.465 ' HD2' ' CD ' ' A' ' 52' ' ' ARG . 7.9 tttm -104.6 -44.05 4.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 1.0 109.28 179.996 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.563 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 15.4 p -108.3 -21.84 12.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 1.0 108.291 -179.982 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.45 4.75 67.83 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.462 1.102 . . . . 1.0 111.008 -179.956 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.569 ' HB2' ' CE1' ' A' ' 44' ' ' HIS . 0.0 OUTLIER -76.79 99.34 5.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 0.8 . . . . 1.0 109.324 -179.992 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 42' ' ' GLU . . . . . 0.489 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 5.1 pt-20 -76.12 87.29 3.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.104 . . . . 1.0 110.335 179.973 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 170.31 -35.12 0.17 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.505 1.128 . . . . 1.0 111.033 179.963 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 0.569 ' CE1' ' HB2' ' A' ' 41' ' ' LYS . 0.8 OUTLIER -114.02 161.09 18.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 0.739 . . . . 1.0 109.655 179.955 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.9 OUTLIER -119.11 -175.21 2.87 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 1.144 . . . . 1.0 110.293 179.981 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -56.19 -39.66 72.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.148 . . . . 1.0 110.98 -179.984 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 1.8 ttmt -64.29 -27.74 69.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 1.0 109.301 -179.969 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -112.11 17.26 19.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 1.0 109.334 179.961 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.445 ' N ' ' O ' ' A' ' 45' ' ' GLN . 49.5 t -90.31 109.66 20.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 1.0 108.291 179.999 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 24.0 m -70.27 -6.05 32.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.127 . . . . 1.0 110.389 179.995 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 51' ' ' GLU . . . . . 0.405 ' OE2' ' NZ ' ' A' ' 38' ' ' LYS . 7.1 pt-20 -122.0 32.28 5.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 1.0 110.296 -179.993 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 52' ' ' ARG . . . . . 0.465 ' CD ' ' HD2' ' A' ' 38' ' ' LYS . 2.6 ttt180 -173.36 130.53 0.46 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 1.0 110.303 179.969 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 7.8 pt20 -173.14 62.69 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 1.148 . . . . 1.0 110.285 179.972 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -175.71 173.94 2.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 1.0 109.282 -179.989 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 1.0 109.273 179.978 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 030 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.682 HG21 HG23 ' A' ' 24' ' ' ILE . 15.6 m . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.29 -0.633 . . . . 1.0 109.29 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . 0.56 ' HD2' ' CD1' ' A' ' 16' ' ' PHE . 0.0 OUTLIER -147.86 143.5 27.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 1.0 109.33 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.477 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 52.9 t -86.17 114.68 23.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 1.0 108.293 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.56 ' CD1' ' HD2' ' A' ' 14' ' ' LYS . 40.8 m-85 -86.19 11.7 11.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 1.0 111.033 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 4.7 t30 -102.64 -43.11 5.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.122 . . . . 1.0 109.321 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 15.2 p -107.39 -38.29 5.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.15 . . . . 1.0 108.295 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 101.1 25.15 8.52 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.461 1.1 . . . . 1.0 110.993 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -102.39 122.42 44.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 0.772 . . . . 1.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -72.51 131.27 42.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 1.0 110.292 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 136.32 -45.03 1.11 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.499 1.124 . . . . 1.0 110.986 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.477 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 37.2 p-80 -118.75 176.09 5.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 0.741 . . . . 1.0 109.599 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.682 HG23 HG21 ' A' ' 13' ' ' VAL . 22.6 pt -115.13 169.11 6.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.453 1.096 . . . . 1.0 109.323 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.96 -35.79 79.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 1.0 109.331 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 tppp? -68.28 -19.27 64.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.156 . . . . 1.0 109.278 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -109.96 15.8 22.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.116 . . . . 1.0 109.271 -179.929 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.6 t . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 1.0 108.29 -179.978 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.0 t . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 108.286 -1.005 . . . . 1.0 108.286 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 10.5 m95 -91.22 14.74 13.49 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.993 -1.114 . . . . 1.0 107.993 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.3 tttt -106.38 -44.14 4.6 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 1.143 . . . . 1.0 109.316 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.503 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 25.5 p -108.23 -23.18 12.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 1.0 108.268 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 99.84 -12.31 60.89 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.542 1.152 . . . . 1.0 111.005 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -56.09 101.11 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 0.781 . . . . 1.0 109.298 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -76.43 66.9 2.55 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.494 1.122 . . . . 1.0 110.328 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -170.29 -60.63 0.04 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.536 1.148 . . . . 1.0 111.027 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.503 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 0.9 OUTLIER -84.86 165.96 17.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 0.778 . . . . 1.0 109.583 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 49' ' ' CYS . 44.0 mm-40 -121.95 -178.74 3.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 1.0 110.282 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.9 tpt -60.11 -38.94 84.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 1.0 111.027 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 36.3 tttt -65.31 -20.31 66.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 1.0 109.294 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -121.13 16.75 11.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 1.0 109.32 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 45' ' ' GLN . 46.6 t . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.134 . . . . 1.0 108.29 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.687 HG21 HG23 ' A' ' 24' ' ' ILE . 12.8 m . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.342 -0.614 . . . . 1.0 109.342 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 14.6 ptpt -115.53 132.32 56.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 1.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 48.8 t -80.39 110.71 16.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 1.0 108.277 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.47 8.59 21.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 1.124 . . . . 1.0 111.035 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 2.1 t30 -97.19 -42.72 7.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.087 . . . . 1.0 109.297 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 25.7 p -108.17 -39.16 5.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 1.0 108.328 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 103.98 28.04 6.04 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.511 1.132 . . . . 1.0 111.013 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -117.88 137.84 52.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 0.74 . . . . 1.0 109.348 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -84.6 139.9 31.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.153 . . . . 1.0 110.316 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 136.11 -17.32 3.85 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.53 1.143 . . . . 1.0 110.993 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 56.6 p-80 -155.07 173.44 16.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 0.774 . . . . 1.0 109.601 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.687 HG23 HG21 ' A' ' 13' ' ' VAL . 39.8 pt -102.52 164.08 3.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.562 1.164 . . . . 1.0 109.332 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.68 -43.16 84.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 1.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 27.2 ttpt -62.44 -18.61 62.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 1.0 109.312 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -116.32 32.07 6.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 1.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 46.3 t . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 1.0 108.345 179.984 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.3 t . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 108.291 -1.003 . . . . 1.0 108.291 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 1.5 t90 -91.17 14.5 14.07 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.57 1.169 . . . . 1.0 107.98 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 11.2 tttt -105.64 -43.94 4.8 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.509 1.13 . . . . 1.0 109.3 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 24.8 p -108.09 -24.68 11.46 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 1.0 108.261 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.03 12.86 55.98 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.514 1.134 . . . . 1.0 110.983 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . 0.405 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 1.5 tttp -100.47 119.49 38.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 0.765 . . . . 1.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 6.7 pt-20 -82.94 135.04 35.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 1.0 110.323 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 125.03 -14.87 7.43 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.527 1.142 . . . . 1.0 110.977 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.405 ' CE1' ' HB3' ' A' ' 41' ' ' LYS . 5.4 p-80 -146.9 -176.64 5.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 1.0 109.596 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -159.63 -167.3 1.97 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 1.0 110.292 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . 0.416 ' C ' ' N ' ' A' ' 48' ' ' ASP . 0.0 OUTLIER -49.84 -36.95 28.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 1.0 111.003 179.958 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 46' ' ' MET . 8.3 tttt -39.79 -30.89 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 1.0 109.286 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . 0.416 ' N ' ' C ' ' A' ' 46' ' ' MET . 6.6 t0 -155.14 45.14 0.49 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 1.0 109.285 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.412 ' CB ' ' HA ' ' A' ' 46' ' ' MET . 49.2 t . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 1.0 108.281 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 4.3 m . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.32 -0.622 . . . . 1.0 109.32 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -134.87 144.33 47.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 1.0 109.279 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.43 ' N ' ' O ' ' A' ' 23' ' ' HIS . 50.9 t -82.58 118.61 23.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 1.0 108.316 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -88.81 7.78 32.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 1.0 111.014 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -97.83 -42.26 7.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 1.0 109.317 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 14.6 p -108.68 -34.32 6.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 1.0 108.301 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.86 13.65 39.48 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.465 1.103 . . . . 1.0 111.059 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.11 131.37 37.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.763 . . . . 1.0 109.251 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -79.64 133.13 36.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 1.0 110.302 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 139.3 -45.92 0.99 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.553 1.158 . . . . 1.0 110.956 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.43 ' O ' ' N ' ' A' ' 15' ' ' CYS . 41.4 p-80 -120.99 176.12 5.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 0.768 . . . . 1.0 109.586 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.417 ' CG1' ' HB2' ' A' ' 27' ' ' ASN . 28.3 pt -111.12 164.8 6.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 1.0 109.338 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.73 -42.18 83.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 1.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.06 -18.79 63.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 1.0 109.275 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.417 ' HB2' ' CG1' ' A' ' 24' ' ' ILE . 0.2 OUTLIER -112.03 21.98 15.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.541 1.151 . . . . 1.0 109.296 179.969 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 34.1 t . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 1.0 108.332 179.964 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 31.3 t . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 108.28 -1.007 . . . . 1.0 108.28 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -91.15 14.42 14.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 1.0 108.012 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.24 -43.91 4.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 1.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 24.2 p -107.99 -25.01 11.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 1.0 108.31 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 95.13 -5.28 68.25 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.483 1.114 . . . . 1.0 110.998 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.3 mptt -83.01 151.56 25.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 0.792 . . . . 1.0 109.28 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 4.0 pt-20 -106.11 160.87 14.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 1.0 110.297 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 87.92 18.61 55.82 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.559 1.162 . . . . 1.0 110.978 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . . . . . . . . . 1.1 p-80 -176.57 168.07 2.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 0.759 . . . . 1.0 109.592 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 3.6 mt-30 -153.22 -175.51 5.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 1.0 110.329 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . 0.447 ' C ' ' N ' ' A' ' 48' ' ' ASP . 3.0 ppp? -50.41 -40.96 51.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.102 . . . . 1.0 110.986 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -40.02 -30.25 0.09 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.134 . . . . 1.0 109.333 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . 0.447 ' N ' ' C ' ' A' ' 46' ' ' MET . 4.2 t70 -156.21 40.05 0.36 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.568 1.168 . . . . 1.0 109.261 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 45' ' ' GLN . 34.7 t . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 1.0 108.278 179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 6.4 m . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.302 -0.629 . . . . 1.0 109.302 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . 0.525 ' HE3' ' CZ ' ' A' ' 16' ' ' PHE . 24.9 pttt -121.89 133.83 54.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 1.0 109.301 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.7 t -85.12 114.4 22.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 1.0 108.33 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.525 ' CZ ' ' HE3' ' A' ' 14' ' ' LYS . 0.1 OUTLIER -87.63 7.78 28.29 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.493 1.12 . . . . 1.0 110.951 -179.965 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -96.55 -40.83 8.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.137 . . . . 1.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 22.1 p -110.04 -38.78 5.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.12 . . . . 1.0 108.329 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 100.81 27.49 7.45 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.53 1.144 . . . . 1.0 111.005 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.94 139.52 50.16 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 0.755 . . . . 1.0 109.309 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -83.21 146.89 28.34 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.133 . . . . 1.0 110.335 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 120.54 3.77 11.16 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.425 1.078 . . . . 1.0 111.004 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 32.0 p-80 -175.08 -179.94 1.46 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 0.756 . . . . 1.0 109.633 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 27.7 pt -120.36 168.92 12.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 1.0 109.335 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.92 -37.24 76.2 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 1.0 109.284 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.9 tttp -67.97 -19.8 64.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.127 . . . . 1.0 109.265 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -108.54 15.9 23.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.103 . . . . 1.0 109.284 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.7 t . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 1.0 108.298 179.966 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 26.4 t . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 108.278 -1.008 . . . . 1.0 108.278 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -91.08 14.48 13.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 1.0 108.0 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.464 ' HD3' ' CE ' ' A' ' 46' ' ' MET . 4.8 tptt -104.8 -43.88 4.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 1.0 109.328 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.459 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 16.6 p -108.16 -24.45 11.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 1.0 108.265 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 92.81 3.26 66.27 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.456 1.097 . . . . 1.0 110.988 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.9 mmtp -90.38 140.59 29.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 0.776 . . . . 1.0 109.272 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 4.6 pt-20 -102.57 146.52 28.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 1.0 110.252 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 105.95 16.49 15.18 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.498 1.124 . . . . 1.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.472 ' C ' ' CD2' ' A' ' 44' ' ' HIS . 0.6 OUTLIER -168.21 162.85 13.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 0.793 . . . . 1.0 109.618 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 9.7 pt20 -128.22 -174.77 3.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 1.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . 0.464 ' CE ' ' HD3' ' A' ' 38' ' ' LYS . 28.4 tpp -59.91 -37.21 78.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.1 . . . . 1.0 111.018 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 4.4 tptt -64.2 -20.8 66.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 1.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -123.13 16.23 9.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 1.0 109.335 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 45' ' ' GLN . 48.9 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 1.0 108.291 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.408 ' HB ' HG23 ' A' ' 24' ' ' ILE . 9.8 m . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.285 -0.635 . . . . 1.0 109.285 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.47 126.24 46.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 1.0 109.26 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.58 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 50.7 t -79.43 111.06 15.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 1.0 108.29 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -82.46 7.78 13.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 1.0 111.017 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -97.86 -56.98 2.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 1.0 109.328 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 20.7 p -93.48 -32.86 14.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 1.0 108.304 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 95.11 25.59 14.07 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.513 1.133 . . . . 1.0 110.984 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.7 mtpt -114.67 135.71 53.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.435 0.726 . . . . 1.0 109.265 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.4 pm0 -80.79 147.86 30.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 1.0 110.339 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 122.13 -4.5 10.46 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.476 1.11 . . . . 1.0 110.986 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.58 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 21.9 p-80 -165.71 156.69 13.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 0.773 . . . . 1.0 109.555 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.465 HG13 ' CB ' ' A' ' 27' ' ' ASN . 9.7 pt -92.54 159.79 2.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 1.0 109.333 179.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.47 -38.64 87.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 1.0 109.295 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -66.37 -18.81 65.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 1.0 109.317 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.465 ' CB ' HG13 ' A' ' 24' ' ' ILE . 7.8 t30 -118.67 22.2 12.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 1.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.498 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 36.9 t . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 1.0 108.244 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.0 t . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 108.329 -0.989 . . . . 1.0 108.329 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.5 ' HA ' ' CE3' ' A' ' 37' ' ' TRP . 0.0 OUTLIER -91.19 14.27 14.74 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 1.0 107.995 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.02 -43.95 4.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 1.0 109.325 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.534 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 23.4 p -108.1 -25.31 11.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 1.0 108.279 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 90.88 19.09 44.74 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.511 1.132 . . . . 1.0 111.052 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . 0.558 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 0.0 OUTLIER -91.06 121.63 33.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 0.772 . . . . 1.0 109.298 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . 0.437 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 1.0 OUTLIER -86.13 95.9 9.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 1.0 110.333 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 162.65 -58.77 0.29 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.535 1.147 . . . . 1.0 110.97 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.558 ' CE1' ' HB3' ' A' ' 41' ' ' LYS . 9.4 p-80 -92.81 166.81 12.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 0.756 . . . . 1.0 109.617 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 5.5 mm100 -121.35 172.47 8.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 1.0 110.307 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 2.1 ttt -59.41 -40.6 87.21 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.509 1.131 . . . . 1.0 111.003 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.92 -19.67 65.95 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 1.0 109.334 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -120.27 18.06 12.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 1.0 109.299 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 45' ' ' GLN . 45.6 t . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 1.0 108.306 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 16.9 m . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.303 -0.628 . . . . 1.0 109.303 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.98 131.2 57.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.135 . . . . 1.0 109.277 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.42 ' N ' ' O ' ' A' ' 23' ' ' HIS . 42.4 t -75.4 113.72 13.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 1.0 108.309 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -86.82 10.57 15.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 1.0 110.981 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 9.3 t30 -99.66 -41.56 7.26 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 1.0 109.319 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 22.8 p -110.09 -38.29 5.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 1.0 108.295 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.47 25.91 7.53 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.515 1.134 . . . . 1.0 111.02 -179.952 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.19 140.45 48.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 0.77 . . . . 1.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -82.17 145.13 30.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 1.0 110.285 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 123.87 0.44 9.07 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.51 1.132 . . . . 1.0 111.003 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.42 ' O ' ' N ' ' A' ' 15' ' ' CYS . 43.2 p-80 -175.13 171.01 3.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.433 0.726 . . . . 1.0 109.633 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 32.0 pt -106.5 167.82 3.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 1.0 109.298 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.66 -43.29 84.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 1.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 19.6 ttpp -64.77 -18.54 65.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 1.0 109.287 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 -109.48 18.47 20.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 1.0 109.312 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.411 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 35.4 t . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 1.0 108.307 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.3 t . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 108.289 -1.004 . . . . 1.0 108.289 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 5.4 m0 -91.08 14.28 14.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 1.0 108.01 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -104.38 -43.99 5.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 1.0 109.347 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.479 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 15.8 p -108.03 -25.2 11.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 1.0 108.286 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 92.17 16.53 50.19 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.509 1.131 . . . . 1.0 110.996 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.41 123.6 42.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 0.776 . . . . 1.0 109.316 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -88.24 119.37 28.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 1.0 110.255 -179.936 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 144.88 -48.01 0.73 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.499 1.124 . . . . 1.0 110.991 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.479 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 17.0 p-80 -104.83 164.41 11.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 0.753 . . . . 1.0 109.605 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.436 ' O ' ' N ' ' A' ' 49' ' ' CYS . 5.7 mp0 -120.36 -174.75 2.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 1.0 110.284 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -59.91 -39.97 87.23 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 1.0 110.998 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 3.2 tttm -66.0 -19.14 65.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.55 1.156 . . . . 1.0 109.337 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 14.2 t70 -121.03 17.27 11.68 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.565 1.165 . . . . 1.0 109.276 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 45' ' ' GLN . 43.7 t . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 1.0 108.311 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.633 HG23 ' N ' ' A' ' 23' ' ' HIS . 17.3 m . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.285 -0.635 . . . . 1.0 109.285 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -128.25 128.29 44.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 1.0 109.321 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.409 ' SG ' ' NE2' ' A' ' 23' ' ' HIS . 53.3 t -85.19 110.86 19.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 1.0 108.304 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -85.5 11.52 10.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 1.0 110.986 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 13.2 t30 -99.85 -45.45 5.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 1.0 109.322 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 20.8 p -107.1 -36.91 6.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 1.141 . . . . 1.0 108.29 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.62 24.93 7.94 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.533 1.145 . . . . 1.0 110.964 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.8 mttp -115.22 139.18 50.16 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.469 0.747 . . . . 1.0 109.312 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.8 pt-20 -81.03 157.68 25.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 1.0 110.322 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 108.03 3.81 33.77 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.514 1.134 . . . . 1.0 110.97 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.633 ' N ' HG23 ' A' ' 13' ' ' VAL . 33.5 p-80 -175.39 161.27 2.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 0.746 . . . . 1.0 109.631 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 42.3 pt -100.75 167.26 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 1.0 109.277 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.76 -41.86 91.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 1.0 109.341 179.943 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 11.0 tttm -62.48 -18.55 62.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 1.0 109.338 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -111.15 22.57 15.09 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.446 1.091 . . . . 1.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 29.6 t . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 1.0 108.255 -179.975 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.447 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 25.5 t . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 108.323 -0.992 . . . . 1.0 108.323 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -90.92 14.15 14.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 1.0 108.03 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -103.62 -43.72 5.29 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 1.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.484 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 10.3 p -108.13 -26.98 10.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 1.0 108.298 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.87 17.47 37.96 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.462 1.101 . . . . 1.0 111.014 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.23 112.24 24.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 0.786 . . . . 1.0 109.347 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -77.06 91.21 3.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 1.0 110.274 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 178.0 -62.38 0.09 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.488 1.117 . . . . 1.0 111.006 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.535 ' CD2' ' HA ' ' A' ' 49' ' ' CYS . 20.4 p-80 -89.5 162.0 15.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 0.778 . . . . 1.0 109.565 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 30.5 mt-30 -100.24 173.55 6.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 1.0 110.297 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 10.1 mtm -59.0 -41.32 87.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 1.0 110.984 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.15 -18.85 65.46 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.128 . . . . 1.0 109.291 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -115.21 19.22 15.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 1.0 109.289 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.535 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 53.5 t . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 1.0 108.336 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 29.5 m . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.295 -0.632 . . . . 1.0 109.295 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.17 142.12 51.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 1.0 109.289 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.574 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 45.4 t -74.14 115.63 13.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 1.0 108.31 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 22.2 t80 -87.51 12.59 11.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 1.0 110.961 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 47.0 t-20 -105.75 -46.86 4.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 1.158 . . . . 1.0 109.305 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 23.4 p -104.32 -29.77 10.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 1.0 108.334 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.79 -7.22 60.86 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.465 1.103 . . . . 1.0 111.014 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.35 121.8 19.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 0.777 . . . . 1.0 109.335 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.5 pt-20 -74.42 133.74 42.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 1.0 110.255 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 142.13 -48.04 0.8 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.554 1.159 . . . . 1.0 111.007 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.574 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 57.1 p-80 -115.74 178.29 4.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 0.753 . . . . 1.0 109.596 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.435 HG13 ' CB ' ' A' ' 27' ' ' ASN . 2.1 pt -107.16 159.49 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 1.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.06 -43.36 91.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.432 1.083 . . . . 1.0 109.302 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 tmmm? -61.18 -21.79 64.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 1.0 109.327 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.435 ' CB ' HG13 ' A' ' 24' ' ' ILE . 12.6 t30 -116.43 34.28 5.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 1.0 109.36 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 51.9 t . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.468 1.105 . . . . 1.0 108.267 -179.973 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.579 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 41.8 t . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 108.319 -0.993 . . . . 1.0 108.319 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 40.4 t-105 -90.78 13.62 15.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 1.0 107.988 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.05 -45.84 4.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 1.0 109.347 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.451 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 8.8 p -108.12 -24.86 11.38 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 1.0 108.288 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.61 16.14 53.09 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.485 1.116 . . . . 1.0 111.035 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.0 tmtt? -79.02 113.76 17.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 0.761 . . . . 1.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . 0.468 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 3.1 pt-20 -75.41 57.07 0.89 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 1.0 110.304 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -152.38 -77.37 0.02 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.508 1.13 . . . . 1.0 110.983 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.579 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 3.0 p-80 -75.55 158.65 32.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 0.744 . . . . 1.0 109.566 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 8.9 mt-30 -105.16 -179.78 4.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.115 . . . . 1.0 110.279 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 6.6 mtt -55.39 -47.94 75.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 1.0 110.95 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 12.1 tttm -62.64 -18.94 63.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 1.0 109.299 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 7.1 t70 -119.88 27.73 8.52 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 1.0 109.323 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.532 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 40.5 t . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 1.0 108.308 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 17.1 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.299 -0.63 . . . . 1.0 109.299 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -125.74 143.84 50.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 1.0 109.301 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.448 ' SG ' ' NE2' ' A' ' 23' ' ' HIS . 41.9 t -78.84 113.95 17.36 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.517 1.136 . . . . 1.0 108.28 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.05 6.95 26.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 1.0 111.024 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 61.4 t-20 -96.81 -45.74 6.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 1.0 109.304 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 17.6 p -103.61 -38.48 7.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 1.0 108.269 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 108.74 -3.18 32.15 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.469 1.106 . . . . 1.0 111.01 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.76 129.29 35.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 0.763 . . . . 1.0 109.282 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.6 133.55 35.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 1.0 110.289 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 141.25 -37.36 1.64 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.512 1.132 . . . . 1.0 110.995 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.448 ' NE2' ' SG ' ' A' ' 15' ' ' CYS . 38.8 p-80 -127.96 -177.48 4.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 0.773 . . . . 1.0 109.599 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.405 ' CG1' ' HB2' ' A' ' 27' ' ' ASN . 36.7 pt -115.73 163.99 12.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 1.0 109.311 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.24 -39.7 79.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 1.0 109.229 -179.905 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 11.4 ttmt -65.38 -18.7 65.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 1.0 109.236 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.405 ' HB2' ' CG1' ' A' ' 24' ' ' ILE . 0.5 OUTLIER -112.08 22.27 15.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 1.0 109.281 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 33.6 t . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 1.0 108.3 179.984 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 26.1 t . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 108.31 -0.996 . . . . 1.0 108.31 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 72.8 t-105 -91.02 14.25 14.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 1.0 108.039 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.38 -43.88 5.08 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.121 . . . . 1.0 109.327 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 17.0 p -108.11 -26.74 10.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 1.0 108.285 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 98.3 -7.19 61.88 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.494 1.121 . . . . 1.0 111.001 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.47 117.79 10.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 0.747 . . . . 1.0 109.263 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -83.37 96.25 8.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 1.0 110.287 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 175.64 -62.42 0.1 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.524 1.14 . . . . 1.0 110.976 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . . . . . . . . . 9.3 p-80 -92.54 155.69 17.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 0.77 . . . . 1.0 109.599 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 7.3 mm100 -91.42 172.75 8.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 1.0 110.33 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . 0.414 ' HG3' ' N ' ' A' ' 47' ' ' LYS . 20.2 ptp -58.4 -38.0 76.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 1.0 110.962 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . 0.414 ' N ' ' HG3' ' A' ' 46' ' ' MET . 0.3 OUTLIER -67.07 -22.86 65.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 1.0 109.291 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 15.0 t70 -108.61 18.04 21.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.463 1.102 . . . . 1.0 109.335 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 49.1 t . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 1.0 108.282 179.998 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.794 ' CG2' HG23 ' A' ' 24' ' ' ILE . 11.7 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.256 -0.646 . . . . 1.0 109.256 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . 0.528 ' HE3' ' CZ ' ' A' ' 16' ' ' PHE . 5.6 pttt -112.21 144.95 40.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 1.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.3 t -86.08 114.75 23.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 1.0 108.312 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.528 ' CZ ' ' HE3' ' A' ' 14' ' ' LYS . 14.6 m-85 -85.08 12.76 7.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.12 . . . . 1.0 110.999 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . 0.466 ' HB2' ' CB ' ' A' ' 25' ' ' ALA . 44.1 t30 -101.69 -53.92 2.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 1.0 109.301 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 26.4 p -101.84 -23.72 14.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 1.0 108.349 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 93.81 -2.66 69.91 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.525 1.141 . . . . 1.0 110.983 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.74 136.5 37.42 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.466 0.745 . . . . 1.0 109.299 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -87.79 141.15 28.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 1.0 110.305 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 129.07 -18.56 5.56 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.435 1.085 . . . . 1.0 110.981 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 50.7 p-80 -148.76 178.41 8.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 0.743 . . . . 1.0 109.627 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.794 HG23 ' CG2' ' A' ' 13' ' ' VAL . 1.5 pt -114.12 169.66 5.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.125 . . . . 1.0 109.311 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.466 ' CB ' ' HB2' ' A' ' 17' ' ' ASN . . . -60.92 -42.11 97.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 1.0 109.292 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.92 -18.64 64.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 1.0 109.308 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 4.0 t30 -115.49 30.15 7.54 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 1.0 109.291 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.9 t . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 1.0 108.315 -179.996 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 46.2 t . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 108.272 -1.01 . . . . 1.0 108.272 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 3.6 t90 -91.15 14.31 14.56 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 107.985 -1.117 . . . . 1.0 107.985 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.3 ttmm -104.62 -43.91 5.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 1.0 109.275 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.401 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 15.5 p -108.12 -23.73 11.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.58 1.175 . . . . 1.0 108.306 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 88.88 7.4 70.89 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.444 1.09 . . . . 1.0 111.039 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.3 mmpt? -98.12 146.1 25.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.439 0.729 . . . . 1.0 109.297 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -96.34 161.92 13.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 1.0 110.255 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.85 -28.54 11.12 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.534 1.146 . . . . 1.0 110.958 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.436 ' CD2' ' N ' ' A' ' 45' ' ' GLN . 35.1 p-80 -134.59 -155.06 0.63 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 0.798 . . . . 1.0 109.556 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.45 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.1 OUTLIER 178.6 -176.89 0.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 1.0 110.303 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . 0.427 ' O ' ' N ' ' A' ' 48' ' ' ASP . 1.9 ttp -50.51 -40.92 52.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 1.0 110.982 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -40.08 -30.22 0.09 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 1.0 109.303 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . 0.427 ' N ' ' O ' ' A' ' 46' ' ' MET . 37.4 m-20 -156.18 40.22 0.36 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 1.0 109.285 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.45 ' N ' ' O ' ' A' ' 45' ' ' GLN . 35.6 t . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.11 . . . . 1.0 108.259 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 30.4 m . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 109.293 -0.632 . . . . 1.0 109.293 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.69 142.39 50.21 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.525 1.141 . . . . 1.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.433 ' N ' ' O ' ' A' ' 23' ' ' HIS . 52.0 t -86.47 111.26 20.38 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 1.0 108.296 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.29 8.23 22.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 1.0 111.002 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . 0.45 ' HB2' ' HB1' ' A' ' 25' ' ' ALA . 63.0 t-20 -96.7 -42.22 8.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 1.0 109.279 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.7 p -108.47 -40.14 5.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 1.0 108.296 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 104.3 27.91 5.99 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.523 1.14 . . . . 1.0 111.01 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -113.12 133.36 55.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 0.775 . . . . 1.0 109.314 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -81.05 135.56 35.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 1.0 110.29 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 135.04 -12.27 4.44 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.513 1.133 . . . . 1.0 110.993 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.433 ' O ' ' N ' ' A' ' 15' ' ' CYS . 37.2 p-80 -159.82 176.09 12.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 0.747 . . . . 1.0 109.611 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 44.9 pt -111.09 166.66 5.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 1.0 109.303 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.45 ' HB1' ' HB2' ' A' ' 17' ' ' ASN . . . -58.04 -40.14 80.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 1.0 109.368 179.949 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.7 ttmm -65.33 -18.56 65.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 1.0 109.313 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -109.99 16.93 21.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.473 1.108 . . . . 1.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 20.2 t . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 1.0 108.273 -179.973 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 34.0 t . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 108.304 -0.998 . . . . 1.0 108.304 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -90.99 14.14 14.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 1.0 108.014 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 11.1 ttmt -103.72 -44.07 5.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 1.084 . . . . 1.0 109.312 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.534 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 9.1 p -107.96 -25.3 11.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 1.0 108.31 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 93.29 10.84 59.1 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.519 1.137 . . . . 1.0 110.975 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 14.6 mmmt -79.59 116.8 20.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 0.751 . . . . 1.0 109.339 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . 0.477 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 3.0 pt-20 -82.14 63.61 6.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 1.0 110.319 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -163.96 -70.62 0.02 OUTLIER Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.506 1.128 . . . . 1.0 110.975 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.534 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 8.2 p-80 -81.62 -171.37 3.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.541 0.789 . . . . 1.0 109.58 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 19.0 mt-30 -163.63 -174.71 3.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 1.0 110.341 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . 0.433 ' C ' ' N ' ' A' ' 48' ' ' ASP . 0.0 OUTLIER -50.52 -41.27 53.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.454 1.096 . . . . 1.0 110.981 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . 0.417 ' N ' ' SD ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -40.21 -30.06 0.09 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 1.0 109.318 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . 0.433 ' N ' ' C ' ' A' ' 46' ' ' MET . 15.7 t70 -156.06 40.73 0.38 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 1.0 109.247 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 45' ' ' GLN . 39.1 t . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.115 . . . . 1.0 108.309 179.948 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.632 HG21 HG23 ' A' ' 24' ' ' ILE . 8.9 m . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.282 -0.636 . . . . 1.0 109.282 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.6 pttp -145.11 134.84 23.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 1.0 109.314 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.586 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 41.6 t -79.91 117.3 20.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 1.0 108.27 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -83.29 9.65 10.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 1.0 110.973 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 29.0 t-20 -99.65 -50.77 3.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.145 . . . . 1.0 109.314 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . 0.441 ' SG ' ' CE1' ' A' ' 23' ' ' HIS . 4.1 p -97.99 -38.51 9.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 1.0 108.266 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 105.25 5.17 40.61 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.468 1.105 . . . . 1.0 111.022 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 70.3 mttt -79.32 163.14 25.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 0.769 . . . . 1.0 109.334 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -108.37 133.79 52.07 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 1.0 110.328 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 133.25 -43.27 1.29 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.519 1.137 . . . . 1.0 111.012 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.586 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 40.5 p-80 -118.66 169.62 9.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 0.766 . . . . 1.0 109.598 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.632 HG23 HG21 ' A' ' 13' ' ' VAL . 8.3 pt -110.09 169.15 3.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 1.0 109.26 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.92 -42.79 98.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 1.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.82 -18.49 62.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 1.0 109.321 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -117.86 32.65 6.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 1.0 109.242 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 43.4 t . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.506 1.129 . . . . 1.0 108.308 179.986 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.585 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 33.6 t . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 108.278 -1.008 . . . . 1.0 108.278 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.43 ' HA ' ' CE3' ' A' ' 37' ' ' TRP . 0.1 OUTLIER -91.1 14.39 14.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 1.0 108.045 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.08 -44.02 4.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 1.0 109.316 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 20.1 p -108.17 -23.7 11.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 1.0 108.264 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 88.05 18.42 55.92 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 1.0 111.028 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 3.7 ttmt -89.59 112.46 23.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 0.781 . . . . 1.0 109.303 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -74.51 98.59 3.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 1.0 110.308 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 166.7 -61.28 0.22 Allowed Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.569 1.168 . . . . 1.0 110.953 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.585 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 2.2 p-80 -97.09 160.83 14.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.565 0.803 . . . . 1.0 109.597 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 7.0 pt20 -106.38 179.99 4.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 1.0 110.333 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.16 -39.47 86.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 1.0 110.992 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 19.9 ttmt -66.71 -18.93 65.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 1.0 109.318 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -116.03 22.44 12.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.123 . . . . 1.0 109.352 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 49.2 t . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.469 1.105 . . . . 1.0 108.303 179.994 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.624 ' CG2' HG23 ' A' ' 24' ' ' ILE . 8.9 m . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.293 -0.632 . . . . 1.0 109.293 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.45 141.8 28.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 1.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.59 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 47.4 t -78.7 116.06 18.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 1.0 108.331 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -85.09 2.09 44.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 1.0 110.992 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 8.1 t30 -91.51 -54.68 3.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 1.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . 0.447 ' SG ' ' CE1' ' A' ' 23' ' ' HIS . 7.5 p -93.3 -29.76 15.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.132 . . . . 1.0 108.272 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 95.88 0.63 62.02 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.505 1.128 . . . . 1.0 110.999 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.26 120.2 24.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 0.757 . . . . 1.0 109.324 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 15.2 pm0 -72.48 140.15 48.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 1.0 110.303 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 133.5 -43.54 1.27 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.527 1.142 . . . . 1.0 111.008 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.59 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 46.9 p-80 -119.0 -175.56 2.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 0.733 . . . . 1.0 109.604 -179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.624 HG23 ' CG2' ' A' ' 13' ' ' VAL . 1.3 pt -120.37 166.9 14.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 1.0 109.32 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.34 -35.27 76.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 1.0 109.298 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 3.2 tptp -62.78 -25.27 68.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 1.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -107.4 29.46 7.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 1.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 9.0 t . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.12 . . . . 1.0 108.298 -179.978 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.4 t . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 108.313 -0.995 . . . . 1.0 108.313 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 17.8 m0 -91.2 14.41 14.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 1.0 107.958 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.38 -43.96 4.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 1.0 109.353 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 24.0 p -108.07 -23.9 11.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 1.0 108.355 179.933 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 96.63 -7.51 65.68 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.526 1.142 . . . . 1.0 110.99 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.1 116.93 7.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 0.765 . . . . 1.0 109.304 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . 0.464 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 3.2 pt-20 -83.1 80.77 8.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 1.0 110.296 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -170.04 -65.24 0.04 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.488 1.118 . . . . 1.0 111.019 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.534 ' CD2' ' HA ' ' A' ' 49' ' ' CYS . 40.3 p-80 -91.19 -177.83 4.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 0.782 . . . . 1.0 109.593 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 49' ' ' CYS . 5.6 pt20 -127.64 176.69 7.31 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 1.0 110.291 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.99 -47.04 78.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 1.0 111.02 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.35 -18.6 65.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 1.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -120.24 26.23 9.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.143 . . . . 1.0 109.25 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.534 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 42.2 t . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 1.0 108.263 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 26.9 m . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.302 -0.629 . . . . 1.0 109.302 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 19.3 pttm -126.95 140.36 52.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 1.0 109.31 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.52 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 43.7 t -81.77 117.03 21.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 1.0 108.312 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.93 13.11 9.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 1.0 110.967 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 32.0 t30 -104.86 -46.09 4.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.474 1.109 . . . . 1.0 109.282 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 19.2 p -105.88 -32.44 8.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 1.0 108.285 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 93.71 25.04 19.06 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.485 1.115 . . . . 1.0 111.027 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.9 ttpt -106.72 135.73 47.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 0.772 . . . . 1.0 109.297 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.72 140.52 34.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 1.0 110.29 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 120.86 4.73 10.26 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.489 1.118 . . . . 1.0 110.994 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.52 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 26.5 p-80 -173.25 161.4 4.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.566 0.804 . . . . 1.0 109.585 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 31.8 pt -104.26 168.16 2.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 1.0 109.34 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.92 -42.06 84.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 1.0 109.314 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -63.7 -19.44 64.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.146 . . . . 1.0 109.29 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -109.3 22.52 15.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 1.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 23.3 t . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 1.0 108.286 179.986 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.5 t . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 108.328 -0.99 . . . . 1.0 108.328 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -91.17 14.55 13.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 1.0 107.999 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -105.87 -44.01 4.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 1.0 109.267 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.543 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 25.1 p -108.14 -24.2 11.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.095 . . . . 1.0 108.274 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.14 6.54 66.62 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.476 1.11 . . . . 1.0 110.993 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -81.02 117.71 21.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 0.784 . . . . 1.0 109.266 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . 0.455 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 4.6 pt-20 -86.86 95.56 9.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 1.0 110.318 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 159.73 -45.96 0.43 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.45 1.094 . . . . 1.0 110.98 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.543 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 1.9 p-80 -105.61 172.28 6.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 0.768 . . . . 1.0 109.551 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' A' ' 49' ' ' CYS . 23.3 mt-30 -148.73 -174.53 4.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 1.0 110.301 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . 0.52 ' HA ' ' HE2' ' A' ' 46' ' ' MET . 0.0 OUTLIER -50.37 -40.86 50.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.466 1.104 . . . . 1.0 111.032 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -40.02 -30.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 1.0 109.302 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . 0.425 ' N ' ' O ' ' A' ' 46' ' ' MET . 0.9 OUTLIER -156.2 39.96 0.36 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 1.0 109.228 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 45' ' ' GLN . 33.7 t . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 1.0 108.338 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.599 HG22 HG22 ' A' ' 24' ' ' ILE . 3.2 m . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.341 -0.614 . . . . 1.0 109.341 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 4.5 ptmt -110.17 113.75 26.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 1.0 109.311 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.9 t -61.69 109.33 1.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 1.0 108.296 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.15 12.73 7.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.16 . . . . 1.0 110.992 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -101.91 -41.52 6.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 1.0 109.284 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 25.6 p -110.21 -40.32 4.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 1.0 108.301 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 105.91 25.86 6.32 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.467 1.104 . . . . 1.0 110.987 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.9 mtmp? -113.84 134.24 54.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 0.776 . . . . 1.0 109.317 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -85.29 131.96 34.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 1.0 110.29 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 145.86 -41.1 1.04 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.483 1.115 . . . . 1.0 111.017 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 45.2 p-80 -127.91 165.38 20.32 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 0.777 . . . . 1.0 109.603 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.599 HG22 HG22 ' A' ' 13' ' ' VAL . 3.8 pt -92.18 159.11 2.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 1.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.38 -39.13 86.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 1.0 109.274 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -59.74 -20.54 57.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 1.0 109.282 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 8.8 t30 -121.19 37.57 4.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 1.0 109.312 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 42.9 t . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 1.0 108.278 -179.97 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.585 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 42.4 t . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 108.303 -0.999 . . . . 1.0 108.303 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 17.0 t-105 -90.35 12.73 17.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 1.0 107.998 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 33.8 tttp -101.82 -44.37 5.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 1.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.493 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 6.0 p -108.97 -30.6 8.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 1.0 108.294 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 99.68 12.1 41.93 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.483 1.115 . . . . 1.0 111.029 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . 0.435 ' NZ ' ' HB2' ' A' ' 39' ' ' CYS . 0.0 OUTLIER -77.24 115.7 17.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 0.756 . . . . 1.0 109.312 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . 0.485 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 3.9 pt-20 -74.66 79.79 2.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.579 1.174 . . . . 1.0 110.299 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -179.16 -68.28 0.07 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.484 1.115 . . . . 1.0 111.02 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.585 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 6.7 p-80 -87.66 171.98 10.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 0.798 . . . . 1.0 109.624 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 49' ' ' CYS . 3.3 pt20 -129.03 177.05 7.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 1.0 110.309 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 8.2 tmm? -56.6 -39.46 73.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 1.0 111.007 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 31.6 tttt -66.0 -18.64 65.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 1.0 109.342 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.1 t0 -121.72 16.94 11.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 1.0 109.288 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 45' ' ' GLN . 45.7 t . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.125 . . . . 1.0 108.308 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 15.7 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.289 -0.634 . . . . 1.0 109.289 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -131.55 107.06 8.6 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 1.0 109.321 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 49.0 t -53.23 110.97 0.61 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 1.0 108.28 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -85.8 13.94 6.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 1.0 111.014 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 51.4 t-20 -103.54 -40.9 6.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.563 1.165 . . . . 1.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.6 p -111.35 -38.97 4.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 1.0 108.278 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 104.51 26.78 6.36 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.505 1.128 . . . . 1.0 111.018 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -102.34 133.73 46.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 0.761 . . . . 1.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -84.53 119.66 25.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 1.0 110.333 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 150.22 -52.28 0.52 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.506 1.129 . . . . 1.0 111.042 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.453 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 49.5 p-80 -113.35 164.68 13.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.485 0.756 . . . . 1.0 109.544 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 26.4 pt -96.46 164.44 2.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 1.0 109.298 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.85 -38.15 78.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 1.0 109.296 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 9.7 tttp -67.43 -18.7 65.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 1.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.41 ' O ' ' ND2' ' A' ' 27' ' ' ASN . 0.4 OUTLIER -111.26 20.99 16.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 1.0 109.323 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.453 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 49.7 t . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.488 1.117 . . . . 1.0 108.323 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.485 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 42.4 t . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 108.252 -1.018 . . . . 1.0 108.252 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -90.91 13.75 15.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.55 1.156 . . . . 1.0 107.977 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.1 tppm? -104.5 -45.38 4.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 1.0 109.308 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.558 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 12.3 p -108.14 -25.1 11.26 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 1.0 108.244 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 90.82 18.82 46.08 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.485 1.115 . . . . 1.0 110.996 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.72 117.48 23.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 0.748 . . . . 1.0 109.312 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . 0.432 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 6.1 pt-20 -74.97 86.1 2.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.435 1.084 . . . . 1.0 110.253 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 175.99 -65.08 0.1 OUTLIER Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.495 1.122 . . . . 1.0 111.031 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.558 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 24.6 p-80 -92.54 166.89 12.29 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.501 0.765 . . . . 1.0 109.585 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 5.9 pt20 -118.16 177.98 4.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 1.0 110.306 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 22.8 ptm -59.11 -36.52 75.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 1.0 111.021 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.61 -22.93 66.72 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.458 1.099 . . . . 1.0 109.326 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 13.4 t70 -114.57 15.7 17.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 1.0 109.27 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 48.8 t . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 1.0 108.342 179.975 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.451 HG21 HG23 ' A' ' 24' ' ' ILE . 4.6 m . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.305 -0.628 . . . . 1.0 109.305 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 1.8 pttt -112.49 126.1 54.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.577 1.173 . . . . 1.0 109.285 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 41.0 t -70.56 116.67 11.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 1.0 108.289 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -87.31 17.18 4.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 1.0 110.996 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 1.6 t30 -109.69 -46.61 3.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 1.0 109.329 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 18.9 p -108.01 -27.04 10.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 1.0 108.313 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 95.99 -2.12 63.66 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.534 1.146 . . . . 1.0 111.019 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.9 133.94 47.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 1.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -86.33 108.71 18.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.123 . . . . 1.0 110.3 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 166.11 -61.31 0.23 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.483 1.114 . . . . 1.0 111.017 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 56.3 p-80 -104.09 -172.51 2.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 0.771 . . . . 1.0 109.579 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.451 HG23 HG21 ' A' ' 13' ' ' VAL . 33.5 pt -119.27 164.58 15.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.119 . . . . 1.0 109.264 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.92 -34.13 75.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 1.0 109.28 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 19.5 ttpt -67.1 -18.7 65.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 1.0 109.282 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -112.58 17.43 19.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 1.0 109.331 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.8 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 1.0 108.295 -179.98 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.7 t . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 108.309 -0.997 . . . . 1.0 108.309 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.1 t90 -91.18 14.5 14.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 1.0 108.018 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 13.8 tttm -105.43 -43.82 4.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 1.0 109.301 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.519 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 24.7 p -107.98 -25.45 11.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 1.0 108.312 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.6 4.02 62.38 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.464 1.102 . . . . 1.0 111.016 -179.943 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . 0.46 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 0.1 OUTLIER -67.41 131.03 44.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 0.748 . . . . 1.0 109.305 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . 0.433 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 0.0 OUTLIER -95.81 52.67 1.35 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 110.32 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -154.58 -75.05 0.02 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.477 1.111 . . . . 1.0 111.008 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.519 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 20.2 p-80 -72.31 166.45 22.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 0.778 . . . . 1.0 109.62 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.444 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.9 OUTLIER -122.76 -171.94 2.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 1.0 110.353 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.9 mpp? -61.01 -38.52 86.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.444 1.09 . . . . 1.0 110.975 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 2.0 tppp? -65.26 -18.66 65.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 1.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -124.09 17.21 9.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.151 . . . . 1.0 109.273 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.444 ' N ' ' O ' ' A' ' 45' ' ' GLN . 49.0 t . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 1.0 108.325 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 17.4 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.31 -0.626 . . . . 1.0 109.31 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -117.65 129.18 55.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 1.0 109.299 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.2 t -79.03 110.27 14.11 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 1.0 108.341 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.22 11.79 9.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 1.0 111.022 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 54.6 t-20 -100.77 -41.44 6.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 1.0 109.289 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.4 p -109.63 -40.83 4.73 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 1.0 108.286 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 104.56 27.97 5.88 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.479 1.112 . . . . 1.0 111.02 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.7 mtpt -117.74 136.91 53.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 0.759 . . . . 1.0 109.279 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -81.74 143.45 31.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 1.0 110.337 179.936 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 128.74 -6.06 6.55 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.47 1.106 . . . . 1.0 110.998 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 52.0 p-80 -166.93 175.4 7.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 0.781 . . . . 1.0 109.573 179.937 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.412 ' CG1' ' HB2' ' A' ' 27' ' ' ASN . 26.9 pt -110.1 163.55 6.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 1.0 109.307 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.46 -43.01 83.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 1.0 109.326 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 22.5 tttp -63.9 -18.56 64.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 1.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.412 ' HB2' ' CG1' ' A' ' 24' ' ' ILE . 0.9 OUTLIER -115.18 30.12 7.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 1.0 109.251 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 44.0 t . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 1.0 108.299 -179.972 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.464 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 23.4 t . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 108.318 -0.993 . . . . 1.0 108.318 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -90.9 14.11 14.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 1.0 108.015 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.2 tmtm? -103.5 -44.07 5.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 1.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.449 ' SG ' ' NE2' ' A' ' 44' ' ' HIS . 7.4 p -108.11 -26.35 10.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 1.0 108.286 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 100.44 -0.56 55.71 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.52 1.138 . . . . 1.0 110.981 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.35 106.22 2.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 0.792 . . . . 1.0 109.269 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . 0.413 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 1.1 pt-20 -74.06 70.87 1.58 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 1.0 110.288 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -169.51 -69.61 0.04 OUTLIER Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.485 1.116 . . . . 1.0 110.987 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.464 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 2.6 p-80 -81.11 168.14 18.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 0.749 . . . . 1.0 109.575 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.446 ' O ' ' N ' ' A' ' 49' ' ' CYS . 28.4 mt-30 -117.0 171.88 7.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 1.0 110.301 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . 0.465 ' CG ' ' N ' ' A' ' 47' ' ' LYS . 5.0 ptt? -56.35 -46.49 79.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 1.0 110.995 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . 0.465 ' N ' ' CG ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -66.29 -19.11 65.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 1.0 109.305 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -117.45 23.2 11.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 1.0 109.302 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 45' ' ' GLN . 42.8 t . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 1.0 108.346 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.456 HG21 HG23 ' A' ' 24' ' ' ILE . 9.2 m . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.279 -0.637 . . . . 1.0 109.279 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 1.8 pttm -138.42 139.16 38.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 1.0 109.346 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 23' ' ' HIS . 47.3 t -88.05 115.62 25.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 1.0 108.35 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.411 ' HB3' ' HB2' ' A' ' 25' ' ' ALA . 34.8 t80 -85.25 12.86 7.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 1.0 111.035 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 3.9 t30 -104.86 -50.49 3.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 1.0 109.341 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 8.0 p -101.09 -31.41 11.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 1.0 108.306 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.58 0.57 57.88 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.47 1.106 . . . . 1.0 111.044 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.4 144.4 30.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.559 0.8 . . . . 1.0 109.309 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -88.26 151.09 22.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 1.0 110.27 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 120.33 -28.26 6.35 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.535 1.147 . . . . 1.0 110.998 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.446 ' O ' ' N ' ' A' ' 15' ' ' CYS . 45.2 p-80 -139.52 171.22 14.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.58 0.812 . . . . 1.0 109.6 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.456 HG23 HG21 ' A' ' 13' ' ' VAL . 12.9 pt -108.62 165.76 4.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.151 . . . . 1.0 109.334 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.411 ' HB2' ' HB3' ' A' ' 16' ' ' PHE . . . -60.03 -40.35 89.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 1.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.4 ttpt -65.56 -18.97 65.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 1.0 109.325 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -112.7 26.25 10.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.145 . . . . 1.0 109.277 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 45.5 t . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 1.0 108.33 179.976 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.573 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 43.6 t . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 108.314 -0.995 . . . . 1.0 108.314 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -90.82 13.78 15.42 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 107.98 -1.118 . . . . 1.0 107.98 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -105.14 -46.3 4.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 1.0 109.256 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.447 ' SG ' ' NE2' ' A' ' 44' ' ' HIS . 6.7 p -108.36 -21.91 12.55 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.468 1.105 . . . . 1.0 108.312 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 90.78 5.69 68.33 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.533 1.145 . . . . 1.0 110.998 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 12.3 tttm -66.57 112.73 4.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 0.765 . . . . 1.0 109.318 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 5.0 pt-20 -71.52 60.73 0.33 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 1.0 110.324 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -155.93 -76.47 0.02 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.472 1.107 . . . . 1.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.573 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 10.3 p-80 -81.45 170.69 15.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 0.772 . . . . 1.0 109.613 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.44 ' O ' ' N ' ' A' ' 49' ' ' CYS . 11.4 mt-30 -118.48 172.46 7.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 1.0 110.315 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 25.2 ttt -59.66 -40.34 87.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 1.0 110.989 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 4.2 ttpp -66.57 -19.07 65.69 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.453 1.096 . . . . 1.0 109.332 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 33.1 t70 -118.81 15.37 13.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 1.0 109.252 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.44 ' N ' ' O ' ' A' ' 45' ' ' GLN . 53.6 t . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 1.0 108.294 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.573 HG23 ' C ' ' A' ' 23' ' ' HIS . 9.1 m . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.31 -0.626 . . . . 1.0 109.31 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . 0.543 ' HD3' ' CE2' ' A' ' 16' ' ' PHE . 0.0 OUTLIER -136.23 132.52 35.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 1.0 109.291 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.467 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 42.6 t -83.52 111.89 19.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 1.0 108.307 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.543 ' CE2' ' HD3' ' A' ' 14' ' ' LYS . 88.5 m-85 -86.52 10.97 13.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 1.0 110.97 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 32.4 t30 -101.01 -46.3 5.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 1.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.6 p -105.64 -33.99 7.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.511 1.132 . . . . 1.0 108.315 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 105.21 -5.94 42.23 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.439 1.087 . . . . 1.0 110.965 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.04 134.19 37.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 0.74 . . . . 1.0 109.307 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -85.3 146.29 27.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.549 1.156 . . . . 1.0 110.351 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 121.2 4.1 10.26 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.477 1.111 . . . . 1.0 111.003 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.573 ' C ' HG23 ' A' ' 13' ' ' VAL . 48.0 p-80 -171.0 167.16 7.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 0.771 . . . . 1.0 109.624 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 5.2 pt -104.62 166.16 3.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 1.0 109.314 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.57 -43.24 84.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 1.0 109.317 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.93 -19.85 54.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 1.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 5.0 t30 -117.88 30.89 7.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 1.0 109.29 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 45.3 t . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 1.0 108.282 179.994 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.584 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 29.8 t . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 108.266 -1.013 . . . . 1.0 108.266 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -91.16 14.28 14.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 1.0 108.046 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 2.3 tttt -105.07 -44.03 4.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.123 . . . . 1.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 25.3 p -107.98 -25.03 11.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 1.0 108.268 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.95 17.95 45.69 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.484 1.115 . . . . 1.0 111.011 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.44 110.76 21.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 0.779 . . . . 1.0 109.309 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -72.76 107.46 5.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 1.0 110.323 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 153.61 -53.66 0.45 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.483 1.115 . . . . 1.0 111.006 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.584 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 2.6 p-80 -106.32 169.68 8.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 0.757 . . . . 1.0 109.63 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.407 ' O ' ' N ' ' A' ' 49' ' ' CYS . 1.5 mt-30 -119.12 169.67 9.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 1.0 110.307 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.7 ttm -55.69 -52.46 63.8 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.132 . . . . 1.0 111.021 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 4.9 ttmt -57.77 -19.39 27.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 1.0 109.342 179.928 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 45' ' ' GLN . 30.4 t0 -129.67 41.16 3.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 1.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.557 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 43.7 t . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 1.0 108.259 -179.956 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 4.4 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.3 -0.63 . . . . 1.0 109.3 . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 1.1 ptmt -132.18 125.27 30.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.117 . . . . 1.0 109.339 -179.987 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.498 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 38.4 t -64.55 116.23 5.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 1.0 108.292 -179.961 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.568 ' H ' ' HB2' ' A' ' 25' ' ' ALA . 54.4 t80 -86.61 15.41 5.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 1.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 37.7 t-20 -107.07 -47.37 3.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 1.0 109.298 179.972 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 22.6 p -106.05 -29.97 9.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 1.0 108.301 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 92.99 25.05 21.1 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.467 1.105 . . . . 1.0 111.006 -179.949 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 9.9 mtmm -97.0 128.65 44.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 0.777 . . . . 1.0 109.311 179.965 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -79.31 118.56 21.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 1.0 110.248 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 149.8 -52.44 0.52 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.514 1.134 . . . . 1.0 110.991 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.498 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 41.4 p-80 -110.84 161.83 15.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 0.751 . . . . 1.0 109.591 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 23.4 pt -94.2 158.61 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 1.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.568 ' HB2' ' H ' ' A' ' 16' ' ' PHE . . . -59.55 -40.57 87.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 1.0 109.331 179.965 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.415 ' O ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -64.14 -18.54 64.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 1.0 109.298 -179.99 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 8.3 t30 -116.57 29.77 7.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 1.0 109.288 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.441 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 48.9 t . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 1.0 108.302 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.41 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 24.7 t . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 108.316 -0.994 . . . . 1.0 108.316 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -91.05 14.27 14.48 Favored 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 107.972 -1.122 . . . . 1.0 107.972 -179.941 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.3 tptt -103.87 -44.01 5.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 1.0 109.34 179.956 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.466 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 9.4 p -108.05 -25.96 10.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.113 . . . . 1.0 108.297 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 93.3 15.92 48.99 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.513 1.133 . . . . 1.0 110.971 -179.993 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.75 124.75 43.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.447 0.733 . . . . 1.0 109.273 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -83.14 130.44 35.11 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 1.0 110.254 -179.971 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 139.13 -46.57 0.96 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.451 1.094 . . . . 1.0 111.05 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.473 ' CD2' ' HA ' ' A' ' 49' ' ' CYS . 39.9 p-80 -108.64 -179.45 3.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 1.0 109.605 179.954 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 5.1 pt20 -129.16 177.19 7.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 1.0 110.325 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.3 ttp -54.74 -50.04 69.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 1.0 110.996 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 14.1 ttmt -61.4 -18.81 60.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 1.0 109.303 179.955 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -122.23 35.37 4.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 1.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.473 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 47.5 t . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 1.0 108.283 -179.981 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 12.7 m . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.328 -0.619 . . . . 1.0 109.328 . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -130.99 123.6 29.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 1.0 109.303 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.443 ' N ' ' O ' ' A' ' 23' ' ' HIS . 41.2 t -69.57 112.63 6.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 1.0 108.281 -179.975 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 14.7 t80 -86.35 14.85 5.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 1.0 111.015 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 35.2 t30 -104.97 -44.42 4.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 1.0 109.294 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.9 p -109.22 -34.09 6.67 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.532 1.145 . . . . 1.0 108.356 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.75 26.41 9.11 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.497 1.123 . . . . 1.0 111.01 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.96 132.99 50.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 0.771 . . . . 1.0 109.273 -179.968 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -80.01 127.72 32.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 1.0 110.297 -179.981 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 144.8 -41.47 1.08 Allowed Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.47 1.106 . . . . 1.0 111.046 -179.951 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.491 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 47.6 p-80 -129.33 169.79 14.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 0.746 . . . . 1.0 109.602 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 19.1 pt -99.0 164.19 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 1.0 109.324 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.68 -40.26 87.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 1.0 109.297 -179.976 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.5 -18.54 65.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.096 . . . . 1.0 109.266 180.0 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 13.3 t-20 -109.35 19.94 18.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 1.0 109.284 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.491 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 49.0 t . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 1.0 108.304 -179.981 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 32.7 t . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 108.265 -1.013 . . . . 1.0 108.265 . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 10.0 t90 -91.08 14.19 14.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 1.0 108.019 179.972 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.53 -44.05 5.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 1.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 25.6 p -108.07 -24.42 11.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 1.0 108.306 179.997 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 98.27 -7.97 62.36 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.541 1.151 . . . . 1.0 110.995 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -74.27 107.94 6.75 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 0.742 . . . . 1.0 109.286 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -77.35 113.75 15.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 1.0 110.303 179.973 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 150.67 -27.47 1.05 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.516 1.135 . . . . 1.0 110.963 179.966 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . . . . . . . . . 7.1 p-80 -134.04 -173.54 3.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 0.737 . . . . 1.0 109.587 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -157.06 -172.29 3.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.1 . . . . 1.0 110.309 179.962 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . 0.409 ' HA ' ' CB ' ' A' ' 49' ' ' CYS . 0.0 OUTLIER -42.77 -39.3 2.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.132 . . . . 1.0 110.983 -179.988 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -39.67 -48.41 2.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 1.0 109.335 179.987 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 50.0 m-20 -134.25 45.34 2.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 1.0 109.29 179.966 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.409 ' CB ' ' HA ' ' A' ' 46' ' ' MET . 48.3 t . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 1.0 108.257 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 12.5 m . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.276 -0.639 . . . . 1.0 109.276 . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.9 131.47 56.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 1.0 109.311 179.936 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.42 ' SG ' ' NE2' ' A' ' 23' ' ' HIS . 51.3 t -84.16 113.96 21.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 1.0 108.279 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.45 6.75 28.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 1.0 110.958 -179.999 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -94.59 -42.74 8.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 1.0 109.287 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 14.9 p -107.83 -40.08 5.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 1.0 108.286 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 103.38 25.07 7.55 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.469 1.106 . . . . 1.0 111.041 -179.948 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -116.15 142.67 46.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 1.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.4 pm0 -87.21 146.83 25.83 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.531 1.144 . . . . 1.0 110.269 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 125.0 -0.21 8.3 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.434 1.084 . . . . 1.0 111.004 -180.0 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.42 ' NE2' ' SG ' ' A' ' 15' ' ' CYS . 33.6 p-80 -168.07 -175.57 2.69 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 0.788 . . . . 1.0 109.605 -179.942 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 3.5 pt -120.33 164.25 16.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 1.0 109.257 -179.981 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -56.8 -38.47 72.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.448 1.092 . . . . 1.0 109.29 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.56 -28.38 68.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.12 . . . . 1.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 12.2 t-20 -95.55 15.66 19.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 1.0 109.306 -179.975 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.8 t . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 1.0 108.313 -179.987 . . . . . . . . 0 0 . 1 . 023 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 30.4 t . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 108.287 -1.005 . . . . 1.0 108.287 . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -91.08 14.36 14.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 1.0 107.966 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.49 -44.28 4.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 1.0 109.307 179.986 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.531 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 10.8 p -108.13 -23.75 11.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 1.0 108.314 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 89.74 11.46 63.75 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.541 1.151 . . . . 1.0 111.017 -179.98 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . 0.401 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 0.0 OUTLIER -81.19 116.99 21.35 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.503 0.766 . . . . 1.0 109.312 -179.973 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.6 pt-20 -80.51 80.48 6.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 1.0 110.317 179.999 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -175.2 -67.77 0.05 OUTLIER Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.554 1.159 . . . . 1.0 110.984 -179.969 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.531 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 34.7 p-80 -86.14 160.85 19.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 0.734 . . . . 1.0 109.603 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 25.8 mt-30 -112.38 -174.25 2.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 1.0 110.259 -179.976 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.04 -37.34 82.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 1.0 110.998 179.96 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 1.4 tmtm? -65.59 -19.74 66.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 1.0 109.307 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -120.71 14.87 11.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 1.0 109.298 179.965 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 42.1 t . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 1.0 108.297 179.975 . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.551 HG21 HG23 ' A' ' 24' ' ' ILE . 27.7 m . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.293 -0.632 . . . . 1.0 109.293 . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.7 132.72 54.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 1.0 109.331 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.8 t -76.43 116.02 16.72 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.489 1.118 . . . . 1.0 108.294 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 7.4 t80 -85.73 13.82 6.67 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 1.0 110.986 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . 0.437 ' OD1' ' CA ' ' A' ' 40' ' ' GLY . 53.8 t30 -106.64 -48.7 3.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 1.0 109.28 -179.969 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 17.4 p -102.58 -32.14 10.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 1.0 108.296 -179.984 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 100.31 -4.2 56.92 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.506 1.129 . . . . 1.0 111.002 -179.988 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 66.0 mmtt -78.64 142.04 37.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 0.783 . . . . 1.0 109.362 179.975 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -93.81 138.34 32.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 1.0 110.257 -179.968 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 133.16 -12.51 5.0 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.484 1.115 . . . . 1.0 111.007 179.977 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 52.1 p-80 -151.86 164.77 36.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.417 0.716 . . . . 1.0 109.585 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.551 HG23 HG21 ' A' ' 13' ' ' VAL . 20.5 pt -97.08 161.52 2.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 1.0 109.315 -179.968 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.43 -38.18 86.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.14 . . . . 1.0 109.335 -179.97 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -66.87 -18.67 65.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 1.0 109.233 179.993 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 15.0 t-20 -111.07 19.23 18.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 1.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 45.5 t . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 1.0 108.261 -179.992 . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.585 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 44.9 t . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 108.312 -0.995 . . . . 1.0 108.312 . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 4.4 t90 -90.81 13.74 15.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 1.0 107.989 -179.985 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.5 tptm -105.59 -45.31 4.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 1.0 109.263 -179.969 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.45 ' SG ' ' NE2' ' A' ' 44' ' ' HIS . 16.6 p -108.25 -26.29 10.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 1.0 108.289 -179.978 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.437 ' CA ' ' OD1' ' A' ' 17' ' ' ASN . . . 93.39 20.24 33.0 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.517 1.136 . . . . 1.0 110.982 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -81.54 109.18 15.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 0.769 . . . . 1.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . 0.483 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 2.7 pt-20 -71.06 68.16 0.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 1.0 110.312 179.983 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -171.72 -71.28 0.04 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.468 1.105 . . . . 1.0 111.015 179.97 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.585 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 1.7 p-80 -81.85 165.81 20.5 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 0.755 . . . . 1.0 109.634 179.98 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.446 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.0 OUTLIER -117.44 171.08 8.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 1.0 110.301 -179.992 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.3 mtp -55.83 -52.27 64.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 1.0 110.969 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -59.12 -18.52 36.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 1.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -129.45 39.28 3.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 1.0 109.307 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.566 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 40.9 t . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 1.0 108.307 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.529 HG21 ' CG2' ' A' ' 24' ' ' ILE . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.28 -0.637 . . . . 1.0 109.28 . . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -116.75 117.7 30.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 1.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 44.8 t -61.46 114.9 3.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 1.0 108.309 -179.995 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . 0.552 ' CD1' ' HE2' ' A' ' 47' ' ' LYS . 13.1 m-85 -84.71 11.56 8.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.559 1.162 . . . . 1.0 110.985 -179.959 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 51.9 t30 -101.03 -47.04 4.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 1.0 109.325 179.966 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 13.5 p -104.28 -37.33 7.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 1.0 108.334 179.984 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 100.49 23.99 9.8 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.468 1.105 . . . . 1.0 111.023 -179.993 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.44 138.91 40.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 0.763 . . . . 1.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 pt-20 -88.5 127.58 35.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 1.0 110.294 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 140.81 -25.06 2.58 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.528 1.143 . . . . 1.0 111.026 -179.965 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 44.2 p-80 -142.58 167.14 22.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 0.777 . . . . 1.0 109.614 179.973 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.529 ' CG2' HG21 ' A' ' 13' ' ' VAL . 15.0 pt -105.55 167.69 2.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 1.0 109.326 -179.988 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.07 -38.4 82.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 1.0 109.249 -179.933 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.07 -19.56 64.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.499 1.124 . . . . 1.0 109.278 -179.984 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 2.0 t-20 -112.84 26.89 10.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 1.0 109.279 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 10.3 t . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 1.0 108.316 179.99 . . . . . . . . 0 0 . 1 . 025 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 35.0 t . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 108.268 -1.012 . . . . 1.0 108.268 . . . . . . . . . 0 0 . 1 . 025 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.0 t90 -91.12 14.29 14.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 1.0 108.009 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.417 ' HE2' ' CG ' ' A' ' 46' ' ' MET . 1.8 tppt? -105.55 -44.84 4.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 1.0 109.293 -179.982 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.419 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 14.9 p -108.25 -22.65 12.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 1.0 108.296 -179.968 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.8 -5.63 79.48 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.474 1.109 . . . . 1.0 111.014 -179.992 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.19 135.96 36.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 0.751 . . . . 1.0 109.291 -179.964 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 12.1 pt-20 -97.01 135.68 38.67 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.518 1.136 . . . . 1.0 110.306 179.991 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 137.9 -41.91 1.33 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.516 1.135 . . . . 1.0 111.003 -179.991 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.419 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 4.9 p-80 -111.88 178.13 4.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.763 . . . . 1.0 109.603 179.991 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.443 ' O ' ' N ' ' A' ' 49' ' ' CYS . 34.4 mt-30 -125.25 175.42 7.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 1.0 110.323 179.963 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . 0.417 ' CG ' ' HE2' ' A' ' 38' ' ' LYS . 0.9 OUTLIER -59.58 -40.83 88.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 1.0 110.998 179.98 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . 0.552 ' HE2' ' CD1' ' A' ' 16' ' ' PHE . 5.6 ttmm -66.78 -18.66 65.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 1.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -118.73 15.11 13.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 1.0 109.3 179.966 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.443 ' N ' ' O ' ' A' ' 45' ' ' GLN . 45.3 t . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 1.0 108.31 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.632 ' CG2' HG22 ' A' ' 24' ' ' ILE . 35.8 m . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.303 -0.629 . . . . 1.0 109.303 . . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 2.0 pttm -93.11 128.69 39.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.46 1.1 . . . . 1.0 109.285 -179.987 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 42.8 t -82.09 114.62 20.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 1.0 108.311 179.996 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 69.1 m-85 -82.71 8.83 11.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.107 . . . . 1.0 110.986 179.998 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . 0.442 ' HB2' ' CB ' ' A' ' 25' ' ' ALA . 10.3 t30 -95.93 -55.41 2.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 1.0 109.3 180.0 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 10.6 p -97.86 -32.73 11.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 1.0 108.292 -179.99 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.21 2.59 51.27 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.514 1.134 . . . . 1.0 110.971 179.929 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.5 mttp -92.85 153.73 18.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 0.768 . . . . 1.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.9 pt-20 -99.52 147.52 25.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 1.0 110.328 179.992 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 118.96 8.91 9.27 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.484 1.115 . . . . 1.0 110.999 -179.994 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 43.3 p-80 -175.45 170.65 2.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 0.794 . . . . 1.0 109.619 -179.952 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.632 HG22 ' CG2' ' A' ' 13' ' ' VAL . 28.1 pt -111.67 165.42 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 1.0 109.307 -179.978 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.442 ' CB ' ' HB2' ' A' ' 17' ' ' ASN . . . -58.05 -39.57 78.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 1.0 109.303 180.0 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.29 -19.41 65.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 1.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -115.29 27.62 9.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 1.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.1 t . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 1.0 108.289 -179.971 . . . . . . . . 0 0 . 1 . 026 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.405 ' N ' ' O ' ' A' ' 44' ' ' HIS . 26.6 t . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 108.278 -1.008 . . . . 1.0 108.278 . . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -90.95 14.09 14.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 1.0 108.014 179.988 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.77 -44.03 5.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 1.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 9.0 p -108.1 -26.63 10.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 1.0 108.281 -179.991 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 95.96 15.42 42.33 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.502 1.126 . . . . 1.0 111.021 -179.936 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.8 mmtm -73.58 124.26 25.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 0.787 . . . . 1.0 109.308 -179.957 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -83.61 55.05 3.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 1.0 110.249 -179.953 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -156.71 -75.99 0.02 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.5 1.125 . . . . 1.0 110.992 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.405 ' O ' ' N ' ' A' ' 36' ' ' CYS . 16.7 p-80 -78.66 166.55 22.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 0.767 . . . . 1.0 109.585 -179.959 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.443 ' O ' ' N ' ' A' ' 49' ' ' CYS . 5.7 pt20 -118.2 177.37 4.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 1.0 110.341 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 2.9 mtp -56.87 -42.87 80.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 1.0 111.012 179.991 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 10.8 ttpt -67.23 -19.64 65.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 1.0 109.339 179.981 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.05 15.83 17.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 1.0 109.271 -179.953 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.443 ' N ' ' O ' ' A' ' 45' ' ' GLN . 48.0 t . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 1.0 108.275 -179.98 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 17.2 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.327 -0.62 . . . . 1.0 109.327 . . . . . . . . . 0 0 . 1 . 027 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 6.1 pttp -128.71 136.02 50.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.127 . . . . 1.0 109.308 -179.993 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.405 ' SG ' ' NE2' ' A' ' 23' ' ' HIS . 54.0 t -85.46 113.12 21.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 1.0 108.31 179.994 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.44 9.58 17.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.133 . . . . 1.0 111.014 -179.997 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 1.4 t30 -98.77 -41.87 7.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.097 . . . . 1.0 109.305 179.991 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 21.2 p -108.93 -39.55 5.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.133 . . . . 1.0 108.285 -179.987 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.95 26.8 6.9 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.523 1.139 . . . . 1.0 111.032 -179.953 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -114.06 139.28 49.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 0.767 . . . . 1.0 109.283 -179.992 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.7 pt-20 -83.79 144.36 29.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 1.0 110.311 -179.983 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 121.72 3.99 9.85 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.526 1.141 . . . . 1.0 110.998 179.952 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.405 ' NE2' ' SG ' ' A' ' 15' ' ' CYS . 30.9 p-80 -174.48 174.02 2.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 0.746 . . . . 1.0 109.573 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 29.8 pt -113.39 168.92 5.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 1.0 109.275 179.994 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.63 -33.95 74.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 1.0 109.33 179.958 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 7.9 tptm -68.12 -19.31 64.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.581 1.176 . . . . 1.0 109.314 179.986 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -107.6 15.8 24.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 1.0 109.322 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 10.2 t . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 1.0 108.283 -179.996 . . . . . . . . 0 0 . 1 . 027 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.561 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 25.1 t . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 108.326 -0.99 . . . . 1.0 108.326 . . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -91.09 14.28 14.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 1.0 108.022 -179.991 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.4 ' NZ ' ' SG ' ' A' ' 49' ' ' CYS . 16.8 ttpt -104.28 -44.02 5.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.12 . . . . 1.0 109.328 179.978 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.518 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 13.0 p -108.06 -24.78 11.43 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 1.0 108.306 179.947 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 98.84 -9.95 62.13 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.528 1.143 . . . . 1.0 110.993 -179.989 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -61.3 107.11 0.71 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 0.752 . . . . 1.0 109.266 -179.975 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -79.58 86.77 5.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 1.0 110.276 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 178.57 -57.21 0.09 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.565 1.166 . . . . 1.0 110.994 -179.99 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.561 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 4.3 p-80 -90.25 158.78 17.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 0.747 . . . . 1.0 109.65 179.977 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.417 ' O ' ' N ' ' A' ' 49' ' ' CYS . 4.2 mt-30 -103.3 170.9 7.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 1.0 110.266 -179.967 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . 0.446 ' SD ' ' N ' ' A' ' 47' ' ' LYS . 0.0 OUTLIER -58.11 -40.99 82.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 1.0 110.978 -179.978 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . 0.446 ' N ' ' SD ' ' A' ' 46' ' ' MET . 4.3 tmtm? -67.1 -19.98 65.72 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 1.0 109.294 -179.984 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.55 15.24 16.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 1.0 109.287 -179.98 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.417 ' N ' ' O ' ' A' ' 45' ' ' GLN . 37.0 t . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.441 1.088 . . . . 1.0 108.309 -179.996 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.685 HG21 HG23 ' A' ' 24' ' ' ILE . 24.6 m . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.278 -0.638 . . . . 1.0 109.278 . . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.73 130.3 43.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.546 1.154 . . . . 1.0 109.266 -179.947 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 23' ' ' HIS . 45.4 t -69.04 111.26 4.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.1 . . . . 1.0 108.287 179.981 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -86.44 7.74 24.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 1.0 110.973 -179.996 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 51.8 t30 -95.87 -44.87 7.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.433 1.083 . . . . 1.0 109.328 179.955 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 23.5 p -106.28 -37.7 6.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 1.0 108.262 -179.982 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 111.42 -5.67 28.26 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.477 1.111 . . . . 1.0 111.017 -179.963 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -72.48 131.31 42.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 0.766 . . . . 1.0 109.299 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 17.2 pt-20 -87.0 131.58 34.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 1.0 110.308 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 138.53 -46.09 1.0 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.521 1.138 . . . . 1.0 110.992 -179.983 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.429 ' O ' ' N ' ' A' ' 15' ' ' CYS . 45.8 p-80 -117.02 164.26 14.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.445 0.732 . . . . 1.0 109.586 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.685 HG23 HG21 ' A' ' 13' ' ' VAL . 30.5 pt -98.15 165.04 2.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 1.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.35 -40.76 83.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 1.0 109.308 179.99 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.403 ' NZ ' ' OD1' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -64.89 -19.06 65.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.473 1.108 . . . . 1.0 109.277 -179.994 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.403 ' OD1' ' NZ ' ' A' ' 26' ' ' LYS . 24.6 m-20 -109.72 15.86 22.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 1.0 109.279 -179.99 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.427 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 27.7 t . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.154 . . . . 1.0 108.342 179.948 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . 0.556 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 29.2 t . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 108.289 -1.004 . . . . 1.0 108.289 . . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 10.8 m95 -90.92 14.1 14.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 1.0 107.977 -179.997 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.32 -44.02 5.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 1.0 109.29 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.445 ' SG ' ' NE2' ' A' ' 44' ' ' HIS . 6.0 p -108.21 -26.13 10.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 1.0 108.276 -179.997 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 93.35 10.15 59.69 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.497 1.123 . . . . 1.0 111.028 -179.999 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 4.9 tmtp? -83.85 136.94 33.92 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 0.76 . . . . 1.0 109.279 -179.986 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . 0.441 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 7.2 pt-20 -90.21 111.26 22.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 1.143 . . . . 1.0 110.283 -179.987 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 155.07 -55.52 0.41 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.535 1.147 . . . . 1.0 110.967 179.993 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.556 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 17.4 p-80 -105.74 169.7 8.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 0.758 . . . . 1.0 109.606 -179.985 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 7.7 pt20 -118.74 177.23 4.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 1.0 110.333 179.987 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -54.21 -51.99 62.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 1.0 111.012 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 25.9 tptt -59.43 -19.86 50.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 1.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -122.63 38.49 4.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 1.0 109.323 179.992 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.552 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 53.8 t . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.459 1.1 . . . . 1.0 108.301 -179.989 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.714 HG21 HG23 ' A' ' 24' ' ' ILE . 6.2 m . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.237 -0.653 . . . . 1.0 109.237 . . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.91 128.08 45.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 1.0 109.317 179.959 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 48.7 t -80.37 112.99 18.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 1.0 108.352 179.98 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -86.15 11.61 11.52 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.456 1.097 . . . . 1.0 111.009 179.997 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 50.5 t-20 -101.12 -40.7 7.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 1.0 109.31 179.994 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 21.0 p -110.62 -39.9 4.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 1.0 108.313 -179.984 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 103.76 25.78 7.08 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.533 1.146 . . . . 1.0 110.981 179.982 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.1 mtmm -106.94 135.44 48.5 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 0.777 . . . . 1.0 109.284 179.975 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -85.4 120.74 27.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 1.0 110.317 179.988 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 155.23 -55.62 0.41 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.479 1.112 . . . . 1.0 111.019 -179.983 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.496 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 47.3 p-80 -112.53 164.48 13.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 0.756 . . . . 1.0 109.645 179.967 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.714 HG23 HG21 ' A' ' 13' ' ' VAL . 18.8 pt -94.07 158.67 2.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 1.0 109.31 -179.987 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.51 -37.87 76.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 1.0 109.277 -179.973 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.8 ttpt -63.5 -18.89 64.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 1.0 109.272 -179.959 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -120.4 31.06 6.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 1.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.496 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 52.9 t . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.538 1.149 . . . . 1.0 108.339 179.972 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.1 t . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 108.255 -1.017 . . . . 1.0 108.255 . . . . . . . . . 0 0 . 1 . 029 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.5 OUTLIER -91.1 14.43 14.13 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 1.0 108.021 179.942 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.2 tttp -104.78 -44.04 4.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 1.0 109.322 179.982 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.413 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 16.7 p -108.12 -24.11 11.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 1.0 108.297 179.994 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.57 -4.92 69.87 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.493 1.121 . . . . 1.0 111.0 179.983 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -86.01 139.81 30.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.554 0.796 . . . . 1.0 109.346 179.963 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 12.8 pt-20 -97.91 160.94 13.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 1.0 110.28 -179.975 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 100.44 -6.56 57.7 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.52 1.137 . . . . 1.0 110.986 179.967 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.43 ' CD2' ' N ' ' A' ' 45' ' ' GLN . 6.8 p-80 -151.64 -173.11 4.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 0.761 . . . . 1.0 109.603 179.993 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.45 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.2 OUTLIER -168.13 -170.77 1.37 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 1.0 110.285 -179.963 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . 0.403 ' O ' ' C ' ' A' ' 47' ' ' LYS . 2.5 ptt? -46.35 -42.84 15.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 1.0 111.018 179.952 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 46' ' ' MET . 1.9 tmtm? -40.27 -40.89 1.23 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 1.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -142.63 42.3 1.6 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 1.0 109.313 -179.967 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.45 ' N ' ' O ' ' A' ' 45' ' ' GLN . 45.4 t . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 1.0 108.305 179.99 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 35.0 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.314 -0.625 . . . . 1.0 109.314 . . . . . . . . . 0 0 . 1 . 030 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -138.25 142.22 39.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 1.0 109.298 179.968 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.444 ' N ' ' O ' ' A' ' 23' ' ' HIS . 50.4 t -84.01 112.45 20.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 1.0 108.319 179.978 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.88 14.14 6.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 1.0 110.997 179.987 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 59.3 t30 -104.47 -42.35 5.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 1.0 109.273 -179.961 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 23.5 p -109.88 -37.65 5.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 1.0 108.289 -179.977 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 101.42 26.96 7.46 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.536 1.147 . . . . 1.0 111.014 -179.982 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.87 128.32 53.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 0.765 . . . . 1.0 109.322 179.95 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -76.4 137.12 39.55 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.508 1.13 . . . . 1.0 110.305 179.985 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 131.14 -41.79 1.47 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.482 1.114 . . . . 1.0 110.998 179.947 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.444 ' O ' ' N ' ' A' ' 15' ' ' CYS . 33.9 p-80 -125.43 167.03 15.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 0.784 . . . . 1.0 109.624 179.963 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 33.1 pt -105.15 168.7 2.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 1.0 109.245 -179.965 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.37 -39.24 86.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 1.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.1 ttpp -66.64 -18.6 65.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 1.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.7 t30 -110.97 18.6 19.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 1.0 109.286 -179.938 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 36.4 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 1.0 108.313 -179.983 . . . . . . . . 0 0 . 1 . 030 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 24.6 t . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 108.302 -0.999 . . . . 1.0 108.302 . . . . . . . . . 0 0 . 1 . 030 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -91.02 14.21 14.59 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.024 -1.102 . . . . 1.0 108.024 179.987 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 7.9 tttm -104.6 -44.05 4.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 1.0 109.28 179.996 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.564 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 15.4 p -108.3 -21.84 12.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 1.0 108.291 -179.982 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.45 4.75 67.83 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.462 1.102 . . . . 1.0 111.008 -179.956 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . 0.569 ' HB2' ' CE1' ' A' ' 44' ' ' HIS . 0.0 OUTLIER -76.79 99.34 5.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 0.8 . . . . 1.0 109.324 -179.992 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . 0.489 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 5.1 pt-20 -76.12 87.29 3.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.104 . . . . 1.0 110.335 179.973 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 170.31 -35.12 0.17 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.505 1.128 . . . . 1.0 111.033 179.963 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 44' ' ' HIS . . . . . 0.569 ' CE1' ' HB2' ' A' ' 41' ' ' LYS . 0.8 OUTLIER -114.02 161.09 18.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 0.739 . . . . 1.0 109.655 179.955 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.9 OUTLIER -119.11 -175.21 2.87 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 1.144 . . . . 1.0 110.293 179.981 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild core ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -56.19 -39.66 72.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.148 . . . . 1.0 110.98 -179.984 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 1.8 ttmt -64.29 -27.74 69.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 1.0 109.301 -179.969 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -112.11 17.26 19.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 1.0 109.334 179.961 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.445 ' N ' ' O ' ' A' ' 45' ' ' GLN . 49.5 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 1.0 108.291 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.47 0.176 . . . . 1.0 111.013 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.1 pt20 -61.26 158.39 14.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.147 . . . . 1.0 110.319 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 2.4 tppp? -78.81 101.51 7.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.128 . . . . 1.0 109.343 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 179.13 -63.18 0.08 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.521 1.138 . . . . 1.0 111.007 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 19.6 p30 -95.14 134.56 37.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 0.778 . . . . 1.0 109.323 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.464 ' CG ' ' N ' ' A' ' 7' ' ' ARG . 34.2 p90 -138.06 -45.05 0.52 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.096 . . . . 1.0 111.006 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.464 ' N ' ' CG ' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -100.81 76.06 1.76 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 1.0 110.342 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 17.2 m120 60.42 -84.38 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 1.0 109.3 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.45 ' N ' ' O ' ' A' ' 7' ' ' ARG . 0.0 OUTLIER -178.18 -64.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 1.0 110.296 -179.974 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.463 ' O ' ' CB ' ' A' ' 11' ' ' LYS . 1.9 ptp180 -65.27 174.41 2.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 1.0 110.28 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.463 ' CB ' ' O ' ' A' ' 10' ' ' ARG . 0.5 OUTLIER 86.27 162.31 0.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 1.0 109.275 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.645 ' O ' HG22 ' A' ' 13' ' ' VAL . 70.6 p 46.93 -164.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 1.0 110.388 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.682 HG21 HG23 ' A' ' 24' ' ' ILE . 15.6 m 48.25 -174.4 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.55 1.156 . . . . 1.0 109.29 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . 0.56 ' HD2' ' CD1' ' A' ' 16' ' ' PHE . 0.0 OUTLIER -147.86 143.5 27.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 1.0 109.33 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.477 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 52.9 t -86.17 114.68 23.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 1.0 108.293 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.56 ' CD1' ' HD2' ' A' ' 14' ' ' LYS . 40.8 m-85 -86.19 11.7 11.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 1.0 111.033 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 4.7 t30 -102.64 -43.11 5.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.122 . . . . 1.0 109.321 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 15.2 p -107.39 -38.29 5.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.15 . . . . 1.0 108.295 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 101.1 25.15 8.52 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.461 1.1 . . . . 1.0 110.993 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -102.39 122.42 44.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 0.772 . . . . 1.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -72.51 131.27 42.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 1.0 110.292 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 136.32 -45.03 1.11 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.499 1.124 . . . . 1.0 110.986 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.477 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 37.2 p-80 -118.75 176.09 5.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 0.741 . . . . 1.0 109.599 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.682 HG23 HG21 ' A' ' 13' ' ' VAL . 22.6 pt -115.13 169.11 6.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.453 1.096 . . . . 1.0 109.323 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.96 -35.79 79.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 1.0 109.331 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 tppp? -68.28 -19.27 64.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.156 . . . . 1.0 109.278 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -109.96 15.8 22.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.116 . . . . 1.0 109.271 -179.929 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.6 t -76.19 113.4 13.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 1.0 108.29 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.66 1.72 21.9 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.541 1.15 . . . . 1.0 110.314 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -125.75 85.06 59.69 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 1.0 109.322 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -179.81 5.35 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.474 1.776 . . . . 1.0 110.993 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.543 ' NE ' ' HZ2' ' A' ' 33' ' ' LYS . 13.1 ptt180 179.57 165.21 1.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 1.0 110.29 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.543 ' HZ2' ' NE ' ' A' ' 32' ' ' ARG . 0.4 OUTLIER 40.5 -104.31 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 1.0 109.295 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 40.67 39.66 0.8 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 1.0 109.295 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.429 ' CA ' ' HA ' ' A' ' 42' ' ' GLU . . . -94.93 129.54 9.94 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.531 1.145 . . . . 1.0 111.005 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.0 t -47.98 114.36 0.91 Allowed 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.286 -1.005 . . . . 1.0 108.286 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 10.5 m95 -91.22 14.74 13.49 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.993 -1.114 . . . . 1.0 107.993 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.45 ' NZ ' ' O ' ' A' ' 52' ' ' ARG . 1.3 tttt -106.38 -44.14 4.6 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 1.143 . . . . 1.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.503 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 25.5 p -108.23 -23.18 12.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 1.0 108.268 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 99.84 -12.31 60.89 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.542 1.152 . . . . 1.0 111.005 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -56.09 101.11 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 0.781 . . . . 1.0 109.298 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . 0.429 ' HA ' ' CA ' ' A' ' 35' ' ' GLY . 0.4 OUTLIER -76.43 66.9 2.55 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.494 1.122 . . . . 1.0 110.328 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -170.29 -60.63 0.04 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.536 1.148 . . . . 1.0 111.027 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.503 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 0.9 OUTLIER -84.86 165.96 17.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 0.778 . . . . 1.0 109.583 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 49' ' ' CYS . 44.0 mm-40 -121.95 -178.74 3.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 1.0 110.282 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.9 tpt -60.11 -38.94 84.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 1.0 111.027 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 36.3 tttt -65.31 -20.31 66.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 1.0 109.294 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -121.13 16.75 11.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 1.0 109.32 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 45' ' ' GLN . 46.6 t -89.08 109.23 20.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.134 . . . . 1.0 108.29 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 68.0 p -81.06 3.75 22.18 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 1.0 110.397 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -93.15 146.19 23.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 1.0 110.333 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . 0.45 ' O ' ' NZ ' ' A' ' 38' ' ' LYS . 1.7 ttp85 -116.82 -60.16 1.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 1.0 110.249 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . 0.537 ' O ' ' HB3' ' A' ' 54' ' ' ALA . 8.8 tp-100 -128.94 58.65 1.59 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 1.0 110.314 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . 0.537 ' HB3' ' O ' ' A' ' 53' ' ' GLN . . . 74.32 -62.18 0.47 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 1.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 1.0 109.338 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.507 0.194 . . . . 1.0 110.999 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 179.88 -59.2 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.137 . . . . 1.0 110.302 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -168.41 -62.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 1.0 109.293 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -158.13 136.62 4.88 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.516 1.135 . . . . 1.0 111.009 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.579 ' O ' ' CD1' ' A' ' 6' ' ' PHE . 0.8 OUTLIER 176.28 113.81 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 0.757 . . . . 1.0 109.335 -179.954 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.579 ' CD1' ' O ' ' A' ' 5' ' ' ASN . 50.3 p90 41.77 -164.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 1.0 110.993 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 71.94 -61.28 0.5 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 1.0 110.32 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 1.6 t30 -137.85 -52.59 0.63 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.11 . . . . 1.0 109.31 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.9 tp60 -69.35 80.29 0.37 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 1.0 110.277 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -172.19 83.68 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 1.0 110.31 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -117.91 139.44 51.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.439 1.087 . . . . 1.0 109.292 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 54.1 m -147.29 152.44 38.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 1.0 110.41 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.687 HG21 HG23 ' A' ' 24' ' ' ILE . 12.8 m -41.85 160.44 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 1.0 109.342 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 14.6 ptpt -115.53 132.32 56.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 1.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 48.8 t -80.39 110.71 16.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 1.0 108.277 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.47 8.59 21.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 1.124 . . . . 1.0 111.035 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 2.1 t30 -97.19 -42.72 7.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.087 . . . . 1.0 109.297 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 25.7 p -108.17 -39.16 5.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 1.0 108.328 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 103.98 28.04 6.04 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.511 1.132 . . . . 1.0 111.013 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -117.88 137.84 52.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 0.74 . . . . 1.0 109.348 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -84.6 139.9 31.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.153 . . . . 1.0 110.316 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 136.11 -17.32 3.85 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.53 1.143 . . . . 1.0 110.993 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 56.6 p-80 -155.07 173.44 16.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 0.774 . . . . 1.0 109.601 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.687 HG23 HG21 ' A' ' 13' ' ' VAL . 39.8 pt -102.52 164.08 3.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.562 1.164 . . . . 1.0 109.332 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.68 -43.16 84.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 1.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 27.2 ttpt -62.44 -18.61 62.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 1.0 109.312 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -116.32 32.07 6.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 1.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 46.3 t -82.23 119.19 23.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 1.0 108.345 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -106.12 0.24 25.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 1.0 110.32 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 60.02 153.63 0.1 OUTLIER Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 1.0 109.294 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.93 162.03 37.96 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.452 1.764 . . . . 1.0 111.029 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.8 mtt180 -108.2 -91.01 0.44 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 1.0 110.344 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -176.28 168.82 2.79 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 1.0 109.321 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 71.88 -60.16 0.53 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.1 . . . . 1.0 109.285 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.479 ' CA ' ' HA ' ' A' ' 42' ' ' GLU . . . -45.86 172.4 0.02 OUTLIER Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.469 1.106 . . . . 1.0 110.988 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.3 t -60.44 114.13 2.78 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.291 -1.003 . . . . 1.0 108.291 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 1.5 t90 -91.17 14.5 14.07 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.57 1.169 . . . . 1.0 107.98 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.457 ' CE ' ' HB3' ' A' ' 52' ' ' ARG . 11.2 tttt -105.64 -43.94 4.8 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.509 1.13 . . . . 1.0 109.3 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.49 ' CB ' ' OE1' ' A' ' 51' ' ' GLU . 24.8 p -108.09 -24.68 11.46 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 1.0 108.261 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.03 12.86 55.98 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.514 1.134 . . . . 1.0 110.983 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.405 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 1.5 tttp -100.47 119.49 38.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 0.765 . . . . 1.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . 0.479 ' HA ' ' CA ' ' A' ' 35' ' ' GLY . 6.7 pt-20 -82.94 135.04 35.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 1.0 110.323 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 125.03 -14.87 7.43 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.527 1.142 . . . . 1.0 110.977 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.405 ' CE1' ' HB3' ' A' ' 41' ' ' LYS . 5.4 p-80 -146.9 -176.64 5.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 1.0 109.596 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.403 ' OE1' ' C ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -159.63 -167.3 1.97 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 1.0 110.292 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . 0.416 ' C ' ' N ' ' A' ' 48' ' ' ASP . 0.0 OUTLIER -49.84 -36.95 28.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 1.0 111.003 179.958 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 46' ' ' MET . 8.3 tttt -39.79 -30.89 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 1.0 109.286 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . 0.416 ' N ' ' C ' ' A' ' 46' ' ' MET . 6.6 t0 -155.14 45.14 0.49 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 1.0 109.285 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.412 ' CB ' ' HA ' ' A' ' 46' ' ' MET . 49.2 t -90.27 109.54 20.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 1.0 108.281 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 95.7 m -77.82 1.24 20.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.125 . . . . 1.0 110.371 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . 0.49 ' OE1' ' CB ' ' A' ' 39' ' ' CYS . 1.1 tt0 -110.98 153.2 25.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 1.0 110.324 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . 0.457 ' HB3' ' CE ' ' A' ' 38' ' ' LYS . 0.1 OUTLIER 65.25 129.22 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.518 1.136 . . . . 1.0 110.351 -179.966 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER 63.91 -76.98 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 1.0 110.305 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 52' ' ' ARG . . . -46.23 -60.57 2.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.13 . . . . 1.0 109.276 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 20.5 t-20 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 1.0 109.299 179.983 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.1 ptt? . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.499 0.19 . . . . 1.0 111.013 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -120.88 -59.62 1.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 1.0 110.291 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 74.34 -66.43 0.3 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 1.0 109.363 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -46.54 165.92 0.09 OUTLIER Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.533 1.146 . . . . 1.0 110.962 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 6.0 p-10 -159.96 -50.93 0.05 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 0.776 . . . . 1.0 109.316 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -124.46 139.73 53.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 1.0 111.011 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 19.4 ptp180 -179.54 170.59 1.3 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 1.0 110.289 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 2.5 p30 -41.56 -50.98 4.02 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.539 1.149 . . . . 1.0 109.274 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 70.93 61.18 0.18 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.102 . . . . 1.0 110.296 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 4.4 mtp85 -134.16 -69.77 0.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.551 1.157 . . . . 1.0 110.254 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 5.6 mmmt -109.28 -15.86 14.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 1.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.71 HG23 HG22 ' A' ' 13' ' ' VAL . 1.3 t -38.79 -47.73 1.43 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 1.0 110.383 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.71 HG22 HG23 ' A' ' 12' ' ' THR . 4.3 m -146.84 160.8 9.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.107 . . . . 1.0 109.32 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -134.87 144.33 47.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 1.0 109.279 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.43 ' N ' ' O ' ' A' ' 23' ' ' HIS . 50.9 t -82.58 118.61 23.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 1.0 108.316 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -88.81 7.78 32.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 1.0 111.014 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -97.83 -42.26 7.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 1.0 109.317 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 14.6 p -108.68 -34.32 6.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 1.0 108.301 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.86 13.65 39.48 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.465 1.103 . . . . 1.0 111.059 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.11 131.37 37.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.763 . . . . 1.0 109.251 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -79.64 133.13 36.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 1.0 110.302 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 139.3 -45.92 0.99 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.553 1.158 . . . . 1.0 110.956 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.43 ' O ' ' N ' ' A' ' 15' ' ' CYS . 41.4 p-80 -120.99 176.12 5.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 0.768 . . . . 1.0 109.586 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.417 ' CG1' ' HB2' ' A' ' 27' ' ' ASN . 28.3 pt -111.12 164.8 6.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 1.0 109.338 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.73 -42.18 83.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 1.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.06 -18.79 63.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 1.0 109.275 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.417 ' HB2' ' CG1' ' A' ' 24' ' ' ILE . 0.2 OUTLIER -112.03 21.98 15.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.541 1.151 . . . . 1.0 109.296 179.969 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 34.1 t -82.02 113.9 20.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 1.0 108.332 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -80.58 4.08 19.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 1.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.436 ' HB1' ' HD3' ' A' ' 32' ' ' ARG . . . -122.79 76.88 48.47 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.507 1.129 . . . . 1.0 109.279 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 85.37 1.54 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.503 1.791 . . . . 1.0 111.006 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.436 ' HD3' ' HB1' ' A' ' 30' ' ' ALA . 0.0 OUTLIER -165.54 94.2 0.6 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 1.0 110.302 -179.955 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.49 78.3 1.46 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 1.0 109.333 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 75.24 -76.34 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 1.0 109.335 -179.93 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -139.65 -163.43 9.5 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.517 1.135 . . . . 1.0 110.997 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 31.3 t -65.78 114.24 4.9 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.28 -1.007 . . . . 1.0 108.28 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -91.15 14.42 14.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 1.0 108.012 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.24 -43.91 4.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 1.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 24.2 p -107.99 -25.01 11.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 1.0 108.31 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 95.13 -5.28 68.25 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.483 1.114 . . . . 1.0 110.998 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.3 mptt -83.01 151.56 25.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 0.792 . . . . 1.0 109.28 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 4.0 pt-20 -106.11 160.87 14.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 1.0 110.297 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 87.92 18.61 55.82 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.559 1.162 . . . . 1.0 110.978 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . . . . . . . . . 1.1 p-80 -176.57 168.07 2.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 0.759 . . . . 1.0 109.592 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 3.6 mt-30 -153.22 -175.51 5.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 1.0 110.329 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . 0.447 ' C ' ' N ' ' A' ' 48' ' ' ASP . 3.0 ppp? -50.41 -40.96 51.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.102 . . . . 1.0 110.986 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -40.02 -30.25 0.09 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.134 . . . . 1.0 109.333 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . 0.447 ' N ' ' C ' ' A' ' 46' ' ' MET . 4.2 t70 -156.21 40.05 0.36 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.568 1.168 . . . . 1.0 109.261 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.451 ' SG ' ' N ' ' A' ' 50' ' ' THR . 34.7 t -73.55 -103.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 1.0 108.278 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . 0.451 ' N ' ' SG ' ' A' ' 49' ' ' CYS . 2.4 p 51.78 19.55 0.96 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 1.0 110.41 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -78.29 -152.44 0.06 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.556 1.16 . . . . 1.0 110.317 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . 0.442 ' NH1' ' O ' ' A' ' 55' ' ' ASN . 4.4 ttp85 -122.48 154.75 37.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 1.0 110.262 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . 0.444 ' O ' ' N ' ' A' ' 55' ' ' ASN . 0.0 OUTLIER -162.36 135.66 6.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 1.0 110.328 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 64.63 -77.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 1.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . 0.444 ' N ' ' O ' ' A' ' 53' ' ' GLN . 2.8 m-20 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.1 . . . . 1.0 109.267 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.1 ttt . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.47 0.176 . . . . 1.0 111.015 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.434 ' O ' ' ND2' ' A' ' 5' ' ' ASN . 0.0 OUTLIER 179.75 172.94 0.95 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 1.0 110.279 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.58 -30.54 69.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 1.0 109.289 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -69.08 59.29 0.56 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.525 1.141 . . . . 1.0 110.98 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.434 ' ND2' ' O ' ' A' ' 2' ' ' GLN . 7.7 p30 170.66 139.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 0.768 . . . . 1.0 109.33 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 92.6 m-85 55.56 102.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 1.0 111.054 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 6.5 ptm180 -170.03 57.76 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 1.0 110.292 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 53.1 m-80 -139.92 93.44 2.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 1.0 109.295 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 19.7 pt20 -152.77 120.58 6.09 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 1.15 . . . . 1.0 110.316 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -121.9 141.14 51.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 1.0 110.247 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.2 110.72 0.39 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 1.0 109.284 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 t -95.01 145.77 24.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 1.0 110.381 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 6.4 m -141.0 161.21 23.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.508 1.13 . . . . 1.0 109.302 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . 0.525 ' HE3' ' CZ ' ' A' ' 16' ' ' PHE . 24.9 pttt -121.89 133.83 54.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 1.0 109.301 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.7 t -85.12 114.4 22.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 1.0 108.33 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.525 ' CZ ' ' HE3' ' A' ' 14' ' ' LYS . 0.1 OUTLIER -87.63 7.78 28.29 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.493 1.12 . . . . 1.0 110.951 -179.965 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -96.55 -40.83 8.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.137 . . . . 1.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 22.1 p -110.04 -38.78 5.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.12 . . . . 1.0 108.329 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 100.81 27.49 7.45 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.53 1.144 . . . . 1.0 111.005 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.94 139.52 50.16 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 0.755 . . . . 1.0 109.309 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -83.21 146.89 28.34 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.133 . . . . 1.0 110.335 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 120.54 3.77 11.16 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.425 1.078 . . . . 1.0 111.004 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 32.0 p-80 -175.08 -179.94 1.46 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 0.756 . . . . 1.0 109.633 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 27.7 pt -120.36 168.92 12.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 1.0 109.335 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.92 -37.24 76.2 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 1.0 109.284 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.9 tttp -67.97 -19.8 64.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.127 . . . . 1.0 109.265 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -108.54 15.9 23.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.103 . . . . 1.0 109.284 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.7 t -80.92 116.8 21.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 1.0 108.298 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 6.8 mmm-85 -83.52 3.49 32.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.138 . . . . 1.0 110.311 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -117.49 82.26 15.22 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.125 . . . . 1.0 109.307 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 141.39 26.51 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.529 1.805 . . . . 1.0 110.996 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 18.9 ttm-85 -147.46 102.53 3.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 1.0 110.286 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -50.68 -73.12 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 1.0 109.339 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 76.96 -148.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 1.0 109.353 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -117.29 -166.68 14.14 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.516 1.135 . . . . 1.0 110.993 179.939 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 26.4 t -86.55 114.51 23.34 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.278 -1.008 . . . . 1.0 108.278 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -91.08 14.48 13.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 1.0 108.0 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.464 ' HD3' ' CE ' ' A' ' 46' ' ' MET . 4.8 tptt -104.8 -43.88 4.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 1.0 109.328 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.456 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 16.6 p -108.16 -24.45 11.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 1.0 108.265 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 92.81 3.26 66.27 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.456 1.097 . . . . 1.0 110.988 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.9 mmtp -90.38 140.59 29.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 0.776 . . . . 1.0 109.272 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 4.6 pt-20 -102.57 146.52 28.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 1.0 110.252 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 105.95 16.49 15.18 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.498 1.124 . . . . 1.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.472 ' C ' ' CD2' ' A' ' 44' ' ' HIS . 0.6 OUTLIER -168.21 162.85 13.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 0.793 . . . . 1.0 109.618 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 9.7 pt20 -128.22 -174.77 3.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.144 . . . . 1.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . 0.464 ' CE ' ' HD3' ' A' ' 38' ' ' LYS . 28.4 tpp -59.91 -37.21 78.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.1 . . . . 1.0 111.018 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 4.4 tptt -64.2 -20.8 66.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 1.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -123.13 16.23 9.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 1.0 109.335 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 45' ' ' GLN . 48.9 t -89.83 109.35 20.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 1.0 108.291 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 18.3 p -78.82 2.45 19.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 1.0 110.437 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -126.37 177.97 6.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 1.0 110.29 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . 0.403 ' CD ' ' HE2' ' A' ' 38' ' ' LYS . 0.0 OUTLIER -157.33 169.17 25.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 1.0 110.275 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . 0.545 ' O ' ' HB3' ' A' ' 54' ' ' ALA . 1.4 mt-30 -69.11 -59.24 3.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 1.0 110.304 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . 0.545 ' HB3' ' O ' ' A' ' 53' ' ' GLN . . . 74.54 -62.03 0.47 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.503 1.127 . . . . 1.0 109.284 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 26.9 p30 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.085 . . . . 1.0 109.274 -179.977 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.491 0.186 . . . . 1.0 111.024 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 27.8 mm-40 -90.77 -74.31 0.5 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 1.0 110.292 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -136.29 -63.04 0.65 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 1.0 109.285 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -78.21 -168.44 32.79 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.477 1.111 . . . . 1.0 111.012 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 64.9 t30 -132.42 160.7 35.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.525 0.78 . . . . 1.0 109.313 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.436 ' C ' ' CG ' ' A' ' 7' ' ' ARG . 19.2 t80 -94.87 170.66 9.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 1.0 111.033 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.436 ' CG ' ' C ' ' A' ' 6' ' ' PHE . 4.5 ptt85 38.98 76.48 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 1.0 110.278 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 6.0 p-10 -143.02 -49.86 0.34 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 1.0 109.28 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.4 tp-100 60.26 159.46 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.15 . . . . 1.0 110.303 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 4.2 mpp_? -55.77 107.84 0.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 1.0 110.268 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -51.29 164.85 0.16 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.095 . . . . 1.0 109.319 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 18.6 m -110.75 100.29 9.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 1.0 110.397 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.408 ' HB ' HG23 ' A' ' 24' ' ' ILE . 9.8 m -128.31 155.52 40.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 1.0 109.285 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.47 126.24 46.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 1.0 109.26 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.58 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 50.7 t -79.43 111.06 15.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 1.0 108.29 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -82.46 7.78 13.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 1.0 111.017 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -97.86 -56.98 2.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 1.0 109.328 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 20.7 p -93.48 -32.86 14.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 1.0 108.304 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 95.11 25.59 14.07 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.513 1.133 . . . . 1.0 110.984 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.7 mtpt -114.67 135.71 53.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.435 0.726 . . . . 1.0 109.265 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.4 pm0 -80.79 147.86 30.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 1.0 110.339 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 122.13 -4.5 10.46 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.476 1.11 . . . . 1.0 110.986 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.58 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 21.9 p-80 -165.71 156.69 13.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 0.773 . . . . 1.0 109.555 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.465 HG13 ' CB ' ' A' ' 27' ' ' ASN . 9.7 pt -92.54 159.79 2.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 1.0 109.333 179.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.47 -38.64 87.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 1.0 109.295 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -66.37 -18.81 65.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 1.0 109.317 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.465 ' CB ' HG13 ' A' ' 24' ' ' ILE . 7.8 t30 -118.67 22.2 12.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 1.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.498 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 36.9 t -64.43 108.17 1.56 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 1.0 108.244 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 6.6 ptm180 -92.1 13.9 17.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 1.0 110.304 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -115.68 91.05 28.51 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.093 . . . . 1.0 109.326 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 64.36 6.04 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.516 1.798 . . . . 1.0 111.001 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -161.77 92.39 0.86 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.527 1.142 . . . . 1.0 110.325 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 13.9 pttt -62.54 -25.04 67.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 1.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -153.86 128.35 9.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 1.0 109.314 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 159.13 124.98 0.78 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.511 1.132 . . . . 1.0 110.969 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.0 t -68.21 114.22 6.51 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.329 -0.989 . . . . 1.0 108.329 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.5 ' HA ' ' CE3' ' A' ' 37' ' ' TRP . 0.0 OUTLIER -91.19 14.27 14.74 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 1.0 107.995 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.02 -43.95 4.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 1.0 109.325 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.53 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 23.4 p -108.1 -25.31 11.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 1.0 108.279 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 90.88 19.09 44.74 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.511 1.132 . . . . 1.0 111.052 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.558 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 0.0 OUTLIER -91.06 121.63 33.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 0.772 . . . . 1.0 109.298 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . 0.437 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 1.0 OUTLIER -86.13 95.9 9.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 1.0 110.333 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 162.65 -58.77 0.29 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.535 1.147 . . . . 1.0 110.97 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.558 ' CE1' ' HB3' ' A' ' 41' ' ' LYS . 9.4 p-80 -92.81 166.81 12.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 0.756 . . . . 1.0 109.617 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 5.5 mm100 -121.35 172.47 8.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 1.0 110.307 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 2.1 ttt -59.41 -40.6 87.21 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.509 1.131 . . . . 1.0 111.003 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.92 -19.67 65.95 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 1.0 109.334 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -120.27 18.06 12.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 1.0 109.299 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 45' ' ' GLN . 45.6 t -88.81 109.62 20.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 1.0 108.306 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . 0.468 ' CG2' ' O ' ' A' ' 53' ' ' GLN . 8.8 t -80.92 2.2 27.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 1.0 110.363 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 65.14 164.81 0.16 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 1.0 110.318 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 15.7 mmt85 61.94 -86.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 1.0 110.29 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . 0.468 ' O ' ' CG2' ' A' ' 50' ' ' THR . 0.1 OUTLIER -119.47 130.72 55.38 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 1.0 110.316 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . 0.489 ' HB2' ' CE1' ' A' ' 44' ' ' HIS . . . -87.46 96.4 10.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 1.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 26.8 p30 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.478 1.111 . . . . 1.0 109.295 179.965 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.519 0.199 . . . . 1.0 111.013 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -150.96 64.52 0.91 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 1.0 110.31 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -148.34 117.17 6.7 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.513 1.133 . . . . 1.0 109.339 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.74 -117.21 9.58 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.478 1.111 . . . . 1.0 110.988 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.564 ' HB2' ' CD2' ' A' ' 6' ' ' PHE . 2.4 p-10 -112.23 -55.72 2.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.442 0.73 . . . . 1.0 109.289 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.564 ' CD2' ' HB2' ' A' ' 5' ' ' ASN . 16.2 p90 176.73 -41.18 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.557 1.16 . . . . 1.0 110.952 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.553 ' N ' ' CD1' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -96.02 115.62 27.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 1.0 110.313 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 11.2 m-80 -150.13 111.15 4.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 1.0 109.339 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 40.3 mt-30 64.6 163.16 0.13 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 1.0 110.304 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.408 ' O ' ' CG ' ' A' ' 10' ' ' ARG . 10.5 ptt180 -92.99 57.15 2.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 1.0 110.288 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.3 tttp -92.44 -64.48 1.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 1.0 109.31 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 9.6 t -171.24 150.32 2.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 1.0 110.411 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 16.9 m -150.58 157.52 5.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 1.0 109.303 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.98 131.2 57.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.135 . . . . 1.0 109.277 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.42 ' N ' ' O ' ' A' ' 23' ' ' HIS . 42.4 t -75.4 113.72 13.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 1.0 108.309 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -86.82 10.57 15.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 1.0 110.981 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 9.3 t30 -99.66 -41.56 7.26 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 1.0 109.319 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 22.8 p -110.09 -38.29 5.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 1.0 108.295 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.47 25.91 7.53 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.515 1.134 . . . . 1.0 111.02 -179.952 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.19 140.45 48.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 0.77 . . . . 1.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -82.17 145.13 30.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 1.0 110.285 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 123.87 0.44 9.07 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.51 1.132 . . . . 1.0 111.003 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.42 ' O ' ' N ' ' A' ' 15' ' ' CYS . 43.2 p-80 -175.13 171.01 3.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.433 0.726 . . . . 1.0 109.633 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 32.0 pt -106.5 167.82 3.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 1.0 109.298 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.66 -43.29 84.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 1.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 19.6 ttpp -64.77 -18.54 65.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 1.0 109.287 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 -109.48 18.47 20.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 1.0 109.312 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.411 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 35.4 t -76.05 112.8 12.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 1.0 108.307 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.05 0.23 22.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 1.0 110.305 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -115.78 91.72 31.46 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 1.0 109.285 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.94 -61.22 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.482 1.78 . . . . 1.0 111.025 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -158.11 156.23 30.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 1.0 110.27 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 11.0 pttt 40.47 -148.81 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 1.0 109.308 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 14.0 ptpt -171.71 163.72 6.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 1.0 109.295 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -104.23 165.18 14.97 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.578 1.174 . . . . 1.0 111.001 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.3 t -62.34 114.52 3.54 Favored 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 108.289 -1.004 . . . . 1.0 108.289 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 5.4 m0 -91.08 14.28 14.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 1.0 108.01 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.473 ' HZ3' ' HB2' ' A' ' 52' ' ' ARG . 0.1 OUTLIER -104.38 -43.99 5.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 1.0 109.347 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.475 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 15.8 p -108.03 -25.2 11.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 1.0 108.286 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 92.17 16.53 50.19 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.509 1.131 . . . . 1.0 110.996 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.41 123.6 42.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 0.776 . . . . 1.0 109.316 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -88.24 119.37 28.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 1.0 110.255 -179.936 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 144.88 -48.01 0.73 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.499 1.124 . . . . 1.0 110.991 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.475 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 17.0 p-80 -104.83 164.41 11.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 0.753 . . . . 1.0 109.605 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.436 ' O ' ' N ' ' A' ' 49' ' ' CYS . 5.7 mp0 -120.36 -174.75 2.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 1.0 110.284 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -59.91 -39.97 87.23 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 1.0 110.998 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 3.2 tttm -66.0 -19.14 65.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.55 1.156 . . . . 1.0 109.337 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 14.2 t70 -121.03 17.27 11.68 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.565 1.165 . . . . 1.0 109.276 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 45' ' ' GLN . 43.7 t -88.32 108.99 19.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 1.0 108.311 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . 0.437 ' O ' HG22 ' A' ' 50' ' ' THR . 23.9 m -82.16 4.55 22.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.14 . . . . 1.0 110.388 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -97.94 96.61 8.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 1.0 110.319 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . 0.473 ' HB2' ' HZ3' ' A' ' 38' ' ' LYS . 4.1 tpp180 -173.84 146.17 1.21 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 1.0 110.31 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 4.5 tt0 48.04 71.86 0.31 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 1.0 110.286 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -76.36 70.21 2.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.105 . . . . 1.0 109.28 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 8.4 m120 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 1.0 109.268 179.947 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.594 ' SD ' HG21 ' A' ' 12' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.487 0.184 . . . . 1.0 111.019 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.67 -26.5 68.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 1.0 110.279 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 6.7 tmtm? -166.92 -67.97 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 1.168 . . . . 1.0 109.336 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.476 ' O ' ' CB ' ' A' ' 5' ' ' ASN . . . -154.84 -87.56 0.06 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.509 1.131 . . . . 1.0 111.021 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.476 ' CB ' ' O ' ' A' ' 4' ' ' GLY . 3.7 t30 80.58 -55.67 0.33 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.552 0.795 . . . . 1.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -92.33 86.51 5.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 1.0 110.937 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.84 87.47 2.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 1.0 110.314 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 34.9 p-10 -172.73 104.98 0.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 1.0 109.321 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 53.33 101.81 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.495 1.122 . . . . 1.0 110.284 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 63.9 130.81 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 1.0 110.326 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 4.3 mtmp? -59.55 -61.07 2.89 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 1.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.594 HG21 ' SD ' ' A' ' 1' ' ' MET . 40.7 p -131.16 165.02 24.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 1.0 110.386 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.633 HG23 ' N ' ' A' ' 23' ' ' HIS . 17.3 m -138.55 154.92 27.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 1.0 109.285 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -128.25 128.29 44.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 1.0 109.321 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.3 t -85.19 110.86 19.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 1.0 108.304 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -85.5 11.52 10.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 1.0 110.986 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 13.2 t30 -99.85 -45.45 5.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 1.0 109.322 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 20.8 p -107.1 -36.91 6.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 1.141 . . . . 1.0 108.29 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.62 24.93 7.94 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.533 1.145 . . . . 1.0 110.964 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.8 mttp -115.22 139.18 50.16 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.469 0.747 . . . . 1.0 109.312 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.8 pt-20 -81.03 157.68 25.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 1.0 110.322 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 108.03 3.81 33.77 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.514 1.134 . . . . 1.0 110.97 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.633 ' N ' HG23 ' A' ' 13' ' ' VAL . 33.5 p-80 -175.39 161.27 2.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 0.746 . . . . 1.0 109.631 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 42.3 pt -100.75 167.26 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 1.0 109.277 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.76 -41.86 91.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 1.0 109.341 179.943 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 11.0 tttm -62.48 -18.55 62.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 1.0 109.338 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -111.15 22.57 15.09 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.446 1.091 . . . . 1.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.51 ' SG ' ' HB2' ' A' ' 30' ' ' ALA . 29.6 t -84.75 113.06 21.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 1.0 108.255 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . 0.413 ' O ' ' C ' ' A' ' 30' ' ' ALA . 0.0 OUTLIER -81.16 3.39 23.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 1.0 110.302 179.966 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.51 ' HB2' ' SG ' ' A' ' 28' ' ' CYS . . . -39.55 99.91 0.2 Allowed Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 1.0 109.272 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . 0.403 ' N ' ' O ' ' A' ' 29' ' ' ARG . 18.4 Cg_endo -74.96 175.4 11.27 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.478 1.778 . . . . 1.0 111.021 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.4 mtp180 61.89 105.65 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 1.104 . . . . 1.0 110.292 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 20.7 ptmt -51.17 115.22 1.45 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 1.0 109.31 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 7.1 mmtp -119.04 68.19 0.79 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.12 . . . . 1.0 109.296 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -72.11 142.78 33.59 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.461 1.101 . . . . 1.0 111.051 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.447 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 25.5 t -63.11 114.51 3.77 Favored 'General case' 0 C--N 1.324 -0.523 0 N-CA-C 108.323 -0.992 . . . . 1.0 108.323 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -90.92 14.15 14.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 1.0 108.03 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -103.62 -43.72 5.29 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 1.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.484 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 10.3 p -108.13 -26.98 10.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 1.0 108.298 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.87 17.47 37.96 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.462 1.101 . . . . 1.0 111.014 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.23 112.24 24.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 0.786 . . . . 1.0 109.347 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -77.06 91.21 3.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 1.0 110.274 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 178.0 -62.38 0.09 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.488 1.117 . . . . 1.0 111.006 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.535 ' CD2' ' HA ' ' A' ' 49' ' ' CYS . 20.4 p-80 -89.5 162.0 15.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 0.778 . . . . 1.0 109.565 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 30.5 mt-30 -100.24 173.55 6.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 1.0 110.297 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 10.1 mtm -59.0 -41.32 87.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 1.0 110.984 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.15 -18.85 65.46 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.128 . . . . 1.0 109.291 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -115.21 19.22 15.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 1.0 109.289 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.535 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 53.5 t -65.59 107.08 1.61 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 1.0 108.336 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 13.5 t -68.83 -7.72 36.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 1.0 110.388 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 2.1 tm-20 -77.79 -56.63 4.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.556 1.16 . . . . 1.0 110.302 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -44.13 -50.48 8.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 1.0 110.291 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . 0.411 ' OE1' ' N ' ' A' ' 55' ' ' ASN . 0.0 OUTLIER -74.62 -30.01 61.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 1.0 110.264 -179.963 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 52.89 68.89 0.76 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 1.0 109.298 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . 0.411 ' N ' ' OE1' ' A' ' 53' ' ' GLN . 2.3 p-10 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 1.0 109.288 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.487 ' O ' ' CB ' ' A' ' 2' ' ' GLN . 19.4 ptp . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.48 0.181 . . . . 1.0 110.998 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.487 ' CB ' ' O ' ' A' ' 1' ' ' MET . 0.6 OUTLIER 85.35 -1.35 0.81 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 1.0 110.27 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -59.16 -158.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 1.0 109.276 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -54.57 -107.36 0.01 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.507 1.129 . . . . 1.0 111.026 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.424 ' O ' ' N ' ' A' ' 7' ' ' ARG . 17.8 p30 -76.96 62.28 2.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 0.738 . . . . 1.0 109.316 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER 67.81 -65.65 0.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 1.0 111.045 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.424 ' N ' ' O ' ' A' ' 5' ' ' ASN . 4.3 ptm180 170.18 51.52 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 1.0 110.311 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -133.35 164.23 27.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 1.0 109.353 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.406 ' O ' ' CB ' ' A' ' 10' ' ' ARG . 47.5 tt0 60.92 143.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 1.0 110.331 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.406 ' CB ' ' O ' ' A' ' 9' ' ' GLN . 5.8 ttt180 76.89 -61.36 0.44 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 1.0 110.316 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 tpmp? 71.93 -68.66 0.21 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 1.0 109.287 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 3.0 m 60.48 147.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 1.0 110.388 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 29.5 m -142.53 156.04 18.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 1.0 109.295 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.17 142.12 51.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 1.0 109.289 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.574 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 45.4 t -74.14 115.63 13.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 1.0 108.31 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 22.2 t80 -87.51 12.59 11.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 1.0 110.961 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 47.0 t-20 -105.75 -46.86 4.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 1.158 . . . . 1.0 109.305 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 23.4 p -104.32 -29.77 10.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 1.0 108.334 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.79 -7.22 60.86 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.465 1.103 . . . . 1.0 111.014 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.35 121.8 19.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 0.777 . . . . 1.0 109.335 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.5 pt-20 -74.42 133.74 42.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 1.0 110.255 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 142.13 -48.04 0.8 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.554 1.159 . . . . 1.0 111.007 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.574 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 57.1 p-80 -115.74 178.29 4.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 0.753 . . . . 1.0 109.596 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.435 HG13 ' CB ' ' A' ' 27' ' ' ASN . 2.1 pt -107.16 159.49 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 1.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.06 -43.36 91.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.432 1.083 . . . . 1.0 109.302 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 tmmm? -61.18 -21.79 64.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 1.0 109.327 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.435 ' CB ' HG13 ' A' ' 24' ' ' ILE . 12.6 t30 -116.43 34.28 5.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 1.0 109.36 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 51.9 t -78.21 122.32 25.53 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.468 1.105 . . . . 1.0 108.267 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -105.68 -0.59 25.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 1.0 110.274 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 40.64 81.14 0.25 Allowed Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 1.0 109.327 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 -40.18 0.99 Allowed 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.478 1.778 . . . . 1.0 111.032 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 5.0 ttm-85 71.01 -59.31 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 1.087 . . . . 1.0 110.334 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.498 ' O ' ' CG ' ' A' ' 34' ' ' LYS . 6.8 ptmt -46.77 167.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 1.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.498 ' CG ' ' O ' ' A' ' 33' ' ' LYS . 0.0 OUTLIER 51.08 179.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.449 1.093 . . . . 1.0 109.298 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.409 ' N ' ' HA ' ' A' ' 42' ' ' GLU . . . -168.37 -119.57 0.49 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.472 1.108 . . . . 1.0 110.97 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.579 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 41.8 t -43.16 120.67 1.91 Allowed 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 108.319 -0.993 . . . . 1.0 108.319 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 40.4 t-105 -90.78 13.62 15.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 1.0 107.988 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.409 ' HE2' ' NE ' ' A' ' 52' ' ' ARG . 0.1 OUTLIER -105.05 -45.84 4.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 1.0 109.347 179.953 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 8.8 p -108.12 -24.86 11.38 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 1.0 108.288 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.61 16.14 53.09 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.485 1.116 . . . . 1.0 111.035 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.0 tmtt? -79.02 113.76 17.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 0.761 . . . . 1.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . 0.468 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 3.1 pt-20 -75.41 57.07 0.89 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 1.0 110.304 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -152.38 -77.37 0.02 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.508 1.13 . . . . 1.0 110.983 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.579 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 3.0 p-80 -75.55 158.65 32.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 0.744 . . . . 1.0 109.566 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 8.9 mt-30 -105.16 -179.78 4.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.115 . . . . 1.0 110.279 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 6.6 mtt -55.39 -47.94 75.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 1.0 110.95 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 12.1 tttm -62.64 -18.94 63.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 1.0 109.299 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 7.1 t70 -119.88 27.73 8.52 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 1.0 109.323 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.532 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 40.5 t -78.42 103.55 8.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 1.0 108.308 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 15.3 t -86.58 13.3 8.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 1.0 110.437 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 -135.71 88.65 2.42 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 1.0 110.317 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . 0.409 ' NE ' ' HE2' ' A' ' 38' ' ' LYS . 9.7 tpt85 -172.76 -56.57 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.125 . . . . 1.0 110.36 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER 56.47 169.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 1.0 110.264 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -62.21 -61.07 2.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.532 1.145 . . . . 1.0 109.316 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 10.6 p-10 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 1.0 109.283 -179.992 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.42 ' O ' ' N ' ' A' ' 3' ' ' LYS . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.48 0.181 . . . . 1.0 111.015 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 10.8 mt-30 64.5 -77.29 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 1.0 110.322 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.42 ' N ' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -96.59 172.78 7.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 1.0 109.312 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 49.19 -179.52 0.01 OUTLIER Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.445 1.09 . . . . 1.0 110.985 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -179.45 -55.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 0.746 . . . . 1.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -41.28 108.24 0.09 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.127 . . . . 1.0 111.016 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 39.6 ttp180 -51.5 -63.55 1.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 1.0 110.29 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER 61.98 162.32 0.08 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.542 1.152 . . . . 1.0 109.337 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -142.48 -58.38 0.45 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 1.0 110.336 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 179.97 168.22 1.26 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.448 1.093 . . . . 1.0 110.303 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 10.9 ptpp? -175.51 -42.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 1.0 109.298 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 77.2 p 45.24 -167.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 1.0 110.358 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 17.1 m -137.5 155.07 30.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 1.0 109.299 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -125.74 143.84 50.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 1.0 109.301 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.437 ' N ' ' O ' ' A' ' 23' ' ' HIS . 41.9 t -78.84 113.95 17.36 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.517 1.136 . . . . 1.0 108.28 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.05 6.95 26.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 1.0 111.024 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 61.4 t-20 -96.81 -45.74 6.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 1.0 109.304 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 17.6 p -103.61 -38.48 7.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 1.0 108.269 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 108.74 -3.18 32.15 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.469 1.106 . . . . 1.0 111.01 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.76 129.29 35.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 0.763 . . . . 1.0 109.282 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.6 133.55 35.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 1.0 110.289 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 141.25 -37.36 1.64 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.512 1.132 . . . . 1.0 110.995 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.437 ' O ' ' N ' ' A' ' 15' ' ' CYS . 38.8 p-80 -127.96 -177.48 4.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 0.773 . . . . 1.0 109.599 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.405 ' CG1' ' HB2' ' A' ' 27' ' ' ASN . 36.7 pt -115.73 163.99 12.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 1.0 109.311 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.24 -39.7 79.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 1.0 109.229 -179.905 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 11.4 ttmt -65.38 -18.7 65.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 1.0 109.236 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.405 ' HB2' ' CG1' ' A' ' 24' ' ' ILE . 0.5 OUTLIER -112.08 22.27 15.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 1.0 109.281 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.52 ' SG ' ' HB2' ' A' ' 30' ' ' ALA . 33.6 t -82.86 111.96 19.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 1.0 108.3 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . 0.463 ' HB3' ' CZ ' ' A' ' 29' ' ' ARG . 14.8 ttp-105 -77.53 0.29 23.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 1.0 110.324 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.52 ' HB2' ' SG ' ' A' ' 28' ' ' CYS . . . -39.56 99.96 0.2 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 1.0 109.243 -179.937 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . 0.411 ' N ' ' O ' ' A' ' 29' ' ' ARG . 18.3 Cg_endo -74.98 -28.55 9.12 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.419 1.747 . . . . 1.0 110.986 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 17.2 ptp180 -61.89 171.13 1.77 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 1.0 110.306 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.2 mmmm 52.69 75.35 0.24 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 1.0 109.292 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.76 145.27 24.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 1.0 109.317 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -161.28 -143.05 3.55 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.476 1.11 . . . . 1.0 111.011 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 26.1 t -96.58 114.36 26.0 Favored 'General case' 0 C--N 1.324 -0.523 0 N-CA-C 108.31 -0.996 . . . . 1.0 108.31 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 72.8 t-105 -91.02 14.25 14.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 1.0 108.039 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.38 -43.88 5.08 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.121 . . . . 1.0 109.327 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 17.0 p -108.11 -26.74 10.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 1.0 108.285 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 98.3 -7.19 61.88 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.494 1.121 . . . . 1.0 111.001 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.47 117.79 10.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 0.747 . . . . 1.0 109.263 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -83.37 96.25 8.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 1.0 110.287 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 175.64 -62.42 0.1 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.524 1.14 . . . . 1.0 110.976 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . . . . . . . . . 9.3 p-80 -92.54 155.69 17.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 0.77 . . . . 1.0 109.599 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 7.3 mm100 -91.42 172.75 8.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 1.0 110.33 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . 0.414 ' HG3' ' N ' ' A' ' 47' ' ' LYS . 20.2 ptp -58.4 -38.0 76.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 1.0 110.962 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . 0.414 ' N ' ' HG3' ' A' ' 46' ' ' MET . 0.3 OUTLIER -67.07 -22.86 65.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 1.0 109.291 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 15.0 t70 -108.61 18.04 21.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.463 1.102 . . . . 1.0 109.335 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 49.1 t -74.0 109.46 7.52 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 1.0 108.282 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 39.4 p -77.4 0.74 21.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.135 . . . . 1.0 110.406 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 74.72 -59.62 0.54 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 1.0 110.306 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 4.3 tpt180 72.96 -58.25 0.61 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 1.0 110.31 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 30.1 mt-30 -71.81 89.78 1.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 1.0 110.291 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -159.79 -61.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 1.0 109.305 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 1.9 p30 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.547 1.154 . . . . 1.0 109.246 -179.972 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.536 0.208 . . . . 1.0 111.027 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 9.9 mp0 46.69 88.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 1.0 110.256 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.36 155.29 20.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 1.0 109.265 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 122.67 -82.23 0.35 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.469 1.106 . . . . 1.0 110.992 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 5.4 m-80 -68.45 -61.22 1.93 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 0.78 . . . . 1.0 109.303 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.8 t80 58.44 162.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 1.0 110.976 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 7.2 mmm-85 58.81 88.07 0.07 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.137 . . . . 1.0 110.333 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . 0.403 HD22 HD12 ' A' ' 24' ' ' ILE . 0.3 OUTLIER -118.45 -60.48 1.77 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.558 1.161 . . . . 1.0 109.304 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER 53.28 98.36 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 1.0 110.334 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.416 ' NH1' ' OD1' ' A' ' 27' ' ' ASN . 35.5 mtt180 -67.78 82.77 0.19 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 1.0 110.263 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.54 -90.37 0.32 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 1.0 109.309 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.481 HG22 ' HA2' ' A' ' 22' ' ' GLY . 16.3 m -155.57 -75.62 0.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 1.0 110.409 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.794 ' CG2' HG23 ' A' ' 24' ' ' ILE . 11.7 m 41.28 -157.25 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 1.0 109.256 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . 0.528 ' HE3' ' CZ ' ' A' ' 16' ' ' PHE . 5.6 pttt -112.21 144.95 40.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 1.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.3 t -86.08 114.75 23.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 1.0 108.312 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.528 ' CZ ' ' HE3' ' A' ' 14' ' ' LYS . 14.6 m-85 -85.08 12.76 7.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.12 . . . . 1.0 110.999 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . 0.466 ' HB2' ' CB ' ' A' ' 25' ' ' ALA . 44.1 t30 -101.69 -53.92 2.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 1.0 109.301 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 26.4 p -101.84 -23.72 14.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 1.0 108.349 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 93.81 -2.66 69.91 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.525 1.141 . . . . 1.0 110.983 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.74 136.5 37.42 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.466 0.745 . . . . 1.0 109.299 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -87.79 141.15 28.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 1.0 110.305 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.481 ' HA2' HG22 ' A' ' 12' ' ' THR . . . 129.07 -18.56 5.56 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.435 1.085 . . . . 1.0 110.981 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 50.7 p-80 -148.76 178.41 8.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 0.743 . . . . 1.0 109.627 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.794 HG23 ' CG2' ' A' ' 13' ' ' VAL . 1.5 pt -114.12 169.66 5.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.125 . . . . 1.0 109.311 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.466 ' CB ' ' HB2' ' A' ' 17' ' ' ASN . . . -60.92 -42.11 97.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 1.0 109.292 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.413 ' HD3' ' NH2' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -63.92 -18.64 64.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 1.0 109.308 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.416 ' OD1' ' NH1' ' A' ' 10' ' ' ARG . 4.0 t30 -115.49 30.15 7.54 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 1.0 109.291 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.9 t -85.38 122.63 29.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 1.0 108.315 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -106.22 -0.43 24.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.138 . . . . 1.0 110.266 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 41.46 84.73 0.18 Allowed Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 1.0 109.291 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 159.88 40.88 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.515 1.798 . . . . 1.0 110.994 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.444 ' NE ' ' OE1' ' A' ' 45' ' ' GLN . 0.5 OUTLIER -175.77 -62.79 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.122 . . . . 1.0 110.305 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.407 ' O ' ' O ' ' A' ' 34' ' ' LYS . 3.9 mmtm 51.81 98.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 1.0 109.324 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.505 ' CG ' ' N ' ' A' ' 35' ' ' GLY . 1.6 pttt 44.37 -167.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 1.0 109.301 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.505 ' N ' ' CG ' ' A' ' 34' ' ' LYS . . . -65.92 -155.05 0.27 Allowed Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.474 1.109 . . . . 1.0 110.959 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 46.2 t -57.32 116.9 3.59 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.272 -1.01 . . . . 1.0 108.272 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 3.6 t90 -91.15 14.31 14.56 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 107.985 -1.117 . . . . 1.0 107.985 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.3 ttmm -104.62 -43.91 5.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 1.0 109.275 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 15.5 p -108.12 -23.73 11.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.58 1.175 . . . . 1.0 108.306 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 88.88 7.4 70.89 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.444 1.09 . . . . 1.0 111.039 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.3 mmpt? -98.12 146.1 25.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.439 0.729 . . . . 1.0 109.297 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -96.34 161.92 13.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 1.0 110.255 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 108.85 -28.54 11.12 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.534 1.146 . . . . 1.0 110.958 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.436 ' CD2' ' N ' ' A' ' 45' ' ' GLN . 35.1 p-80 -134.59 -155.06 0.63 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 0.798 . . . . 1.0 109.556 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.45 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.1 OUTLIER 178.6 -176.89 0.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 1.0 110.303 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . 0.427 ' O ' ' N ' ' A' ' 48' ' ' ASP . 1.9 ttp -50.51 -40.92 52.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 1.0 110.982 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -40.08 -30.22 0.09 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 1.0 109.303 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . 0.427 ' N ' ' O ' ' A' ' 46' ' ' MET . 37.4 m-20 -156.18 40.22 0.36 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 1.0 109.285 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.45 ' N ' ' O ' ' A' ' 45' ' ' GLN . 35.6 t -74.21 -103.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.11 . . . . 1.0 108.259 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . 0.446 ' N ' ' SG ' ' A' ' 49' ' ' CYS . 8.0 p 52.89 18.85 1.15 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 1.152 . . . . 1.0 110.387 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 61.79 144.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 1.0 110.307 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 13.3 mtt180 -38.92 -68.14 0.18 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 1.0 110.306 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 1.7 mp0 -73.68 161.41 30.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 1.0 110.304 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -147.38 151.35 36.36 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 1.0 109.319 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.428 1.08 . . . . 1.0 109.32 179.969 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.467 0.175 . . . . 1.0 111.028 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.1 tt0 -174.36 -59.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 1.0 110.278 -179.944 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -175.27 140.5 0.5 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 1.0 109.32 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 91.49 154.17 30.39 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.541 1.151 . . . . 1.0 111.04 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 4.9 p30 -103.89 165.46 11.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 0.758 . . . . 1.0 109.312 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 45.0 t80 -100.86 90.46 4.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 1.0 110.948 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.463 ' O ' ' CE ' ' A' ' 11' ' ' LYS . 2.2 mmp_? -130.97 94.8 3.67 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.132 . . . . 1.0 110.314 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 13.5 p30 44.26 -166.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 1.0 109.309 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 16.6 pt20 -118.59 167.44 11.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.47 1.106 . . . . 1.0 110.244 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.432 ' O ' ' CB ' ' A' ' 11' ' ' LYS . 0.0 OUTLIER 68.13 -72.32 0.1 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 1.0 110.23 179.946 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.463 ' CE ' ' O ' ' A' ' 7' ' ' ARG . 0.1 OUTLIER 83.4 142.4 0.07 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 1.0 109.332 -179.931 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 48.9 p -82.22 164.85 20.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 1.0 110.372 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 30.4 m -117.91 155.11 19.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.108 . . . . 1.0 109.293 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.69 142.39 50.21 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.525 1.141 . . . . 1.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.433 ' N ' ' O ' ' A' ' 23' ' ' HIS . 52.0 t -86.47 111.26 20.38 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 1.0 108.296 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.29 8.23 22.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 1.0 111.002 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . 0.45 ' HB2' ' HB1' ' A' ' 25' ' ' ALA . 63.0 t-20 -96.7 -42.22 8.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 1.0 109.279 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.7 p -108.47 -40.14 5.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 1.0 108.296 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 104.3 27.91 5.99 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.523 1.14 . . . . 1.0 111.01 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -113.12 133.36 55.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 0.775 . . . . 1.0 109.314 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -81.05 135.56 35.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 1.0 110.29 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 135.04 -12.27 4.44 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.513 1.133 . . . . 1.0 110.993 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.433 ' O ' ' N ' ' A' ' 15' ' ' CYS . 37.2 p-80 -159.82 176.09 12.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 0.747 . . . . 1.0 109.611 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 44.9 pt -111.09 166.66 5.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 1.0 109.303 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.45 ' HB1' ' HB2' ' A' ' 17' ' ' ASN . . . -58.04 -40.14 80.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 1.0 109.368 179.949 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.7 ttmm -65.33 -18.56 65.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 1.0 109.313 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -109.99 16.93 21.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.473 1.108 . . . . 1.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.466 ' SG ' ' HB2' ' A' ' 30' ' ' ALA . 20.2 t -78.92 114.93 18.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 1.0 108.273 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . 0.41 ' O ' ' N ' ' A' ' 31' ' ' PRO . 0.0 OUTLIER -82.25 2.15 33.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 1.0 110.321 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.466 ' HB2' ' SG ' ' A' ' 28' ' ' CYS . . . -39.51 99.96 0.2 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.555 1.159 . . . . 1.0 109.348 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . 0.41 ' N ' ' O ' ' A' ' 29' ' ' ARG . 18.3 Cg_endo -75.0 71.07 5.13 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.542 1.812 . . . . 1.0 111.009 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -90.71 67.78 6.38 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 1.0 110.26 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.85 -45.41 3.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 1.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 3.3 pttt -42.41 131.28 3.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 1.0 109.266 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 129.44 179.61 16.09 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.486 1.116 . . . . 1.0 111.027 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 34.0 t -83.86 115.5 22.29 Favored 'General case' 0 C--N 1.324 -0.51 0 N-CA-C 108.304 -0.998 . . . . 1.0 108.304 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -90.99 14.14 14.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 1.0 108.014 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 11.1 ttmt -103.72 -44.07 5.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 1.084 . . . . 1.0 109.312 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.531 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 9.1 p -107.96 -25.3 11.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 1.0 108.31 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 93.29 10.84 59.1 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.519 1.137 . . . . 1.0 110.975 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 14.6 mmmt -79.59 116.8 20.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 0.751 . . . . 1.0 109.339 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . 0.477 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 3.0 pt-20 -82.14 63.61 6.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 1.0 110.319 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -163.96 -70.62 0.02 OUTLIER Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.506 1.128 . . . . 1.0 110.975 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.531 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 8.2 p-80 -81.62 -171.37 3.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.541 0.789 . . . . 1.0 109.58 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 49' ' ' CYS . 19.0 mt-30 -163.63 -174.71 3.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 1.0 110.341 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . 0.433 ' C ' ' N ' ' A' ' 48' ' ' ASP . 0.0 OUTLIER -50.52 -41.27 53.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.454 1.096 . . . . 1.0 110.981 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . 0.417 ' N ' ' SD ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -40.21 -30.06 0.09 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 1.0 109.318 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . 0.433 ' N ' ' C ' ' A' ' 46' ' ' MET . 15.7 t70 -156.06 40.73 0.38 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 1.0 109.247 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.447 ' N ' ' O ' ' A' ' 45' ' ' GLN . 39.1 t -75.84 103.3 5.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.115 . . . . 1.0 108.309 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 88.9 m -80.25 4.08 18.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 1.0 110.416 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . 0.464 ' CB ' ' HB3' ' A' ' 39' ' ' CYS . 4.1 tp10 -93.49 152.0 19.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 1.0 110.325 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 3.0 mmm180 64.37 -79.62 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.533 1.145 . . . . 1.0 110.304 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . 0.403 ' N ' ' O ' ' A' ' 51' ' ' GLU . 0.0 OUTLIER 70.35 -70.52 0.15 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.561 1.163 . . . . 1.0 110.268 179.982 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -63.7 125.94 25.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 1.0 109.304 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 9.8 m120 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 1.0 109.313 -179.978 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 46.2 tpp . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.518 0.199 . . . . 1.0 111.034 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 14.2 pt20 -163.05 130.52 3.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 1.0 110.265 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 40.57 34.51 0.25 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 1.0 109.298 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -38.16 135.24 1.11 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.512 1.133 . . . . 1.0 110.965 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.553 ' O ' ' CD2' ' A' ' 6' ' ' PHE . 35.6 m120 -121.58 119.62 32.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 0.778 . . . . 1.0 109.299 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.586 ' CD1' ' O ' ' A' ' 7' ' ' ARG . 51.7 p90 41.47 -163.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 1.0 111.054 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.586 ' O ' ' CD1' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -67.59 -170.01 0.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 1.0 110.286 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 14.6 t30 72.62 167.45 0.31 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.14 . . . . 1.0 109.282 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 9.1 mm-40 64.75 79.46 0.25 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 1.0 110.351 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.489 ' O ' ' CG ' ' A' ' 11' ' ' LYS . 0.2 OUTLIER 73.01 -76.74 0.06 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 1.0 110.302 -179.955 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.613 ' O ' HG22 ' A' ' 12' ' ' THR . 0.1 OUTLIER -174.42 -67.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 1.0 109.299 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.964 HG23 HG13 ' A' ' 13' ' ' VAL . 10.3 t 46.59 -149.22 0.12 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 1.0 110.39 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.964 HG13 HG23 ' A' ' 12' ' ' THR . 8.9 m 49.31 -176.76 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 1.0 109.282 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.6 pttp -145.11 134.84 23.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 1.0 109.314 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.586 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 41.6 t -79.91 117.3 20.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 1.0 108.27 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -83.29 9.65 10.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 1.0 110.973 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 29.0 t-20 -99.65 -50.77 3.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.145 . . . . 1.0 109.314 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . 0.441 ' SG ' ' CE1' ' A' ' 23' ' ' HIS . 4.1 p -97.99 -38.51 9.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 1.0 108.266 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 105.25 5.17 40.61 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.468 1.105 . . . . 1.0 111.022 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 70.3 mttt -79.32 163.14 25.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 0.769 . . . . 1.0 109.334 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -108.37 133.79 52.07 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 1.0 110.328 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.491 ' CA ' ' O ' ' A' ' 12' ' ' THR . . . 133.25 -43.27 1.29 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.519 1.137 . . . . 1.0 111.012 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.586 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 40.5 p-80 -118.66 169.62 9.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 0.766 . . . . 1.0 109.598 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.632 HG23 HG21 ' A' ' 13' ' ' VAL . 8.3 pt -110.09 169.15 3.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 1.0 109.26 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.92 -42.79 98.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 1.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.82 -18.49 62.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 1.0 109.321 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -117.86 32.65 6.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 1.0 109.242 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 43.4 t -84.12 117.83 23.71 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.506 1.129 . . . . 1.0 108.308 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 1.2 mmt180 -104.63 -4.74 22.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.12 . . . . 1.0 110.318 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 42.59 87.6 0.11 Allowed Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 1.0 109.284 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 137.98 22.26 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.486 1.782 . . . . 1.0 110.956 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 8.0 ptm180 -172.42 67.63 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 1.0 110.241 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 77.03 172.17 0.22 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 1.0 109.309 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 73.85 58.34 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.137 . . . . 1.0 109.317 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -100.08 130.87 10.37 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.518 1.136 . . . . 1.0 110.964 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.585 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 33.6 t -65.4 114.93 5.16 Favored 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 108.278 -1.008 . . . . 1.0 108.278 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.43 ' HA ' ' CE3' ' A' ' 37' ' ' TRP . 0.1 OUTLIER -91.1 14.39 14.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 1.0 108.045 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.08 -44.02 4.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 1.0 109.316 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 20.1 p -108.17 -23.7 11.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 1.0 108.264 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 88.05 18.42 55.92 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 1.0 111.028 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 3.7 ttmt -89.59 112.46 23.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 0.781 . . . . 1.0 109.303 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -74.51 98.59 3.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 1.0 110.308 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 166.7 -61.28 0.22 Allowed Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.569 1.168 . . . . 1.0 110.953 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.585 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 2.2 p-80 -97.09 160.83 14.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.565 0.803 . . . . 1.0 109.597 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 7.0 pt20 -106.38 179.99 4.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 1.0 110.333 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.16 -39.47 86.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 1.0 110.992 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 19.9 ttmt -66.71 -18.93 65.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 1.0 109.318 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -116.03 22.44 12.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.123 . . . . 1.0 109.352 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 49.2 t -87.81 109.46 19.76 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.469 1.105 . . . . 1.0 108.303 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 63.1 m -78.07 1.54 20.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 1.0 110.4 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . 0.453 ' CD ' ' N ' ' A' ' 52' ' ' ARG . 0.1 OUTLIER -135.88 -169.17 2.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.425 1.078 . . . . 1.0 110.361 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . 0.453 ' N ' ' CD ' ' A' ' 51' ' ' GLU . 6.3 tpp180 -150.47 93.43 1.98 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 1.0 110.268 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . 0.408 ' C ' ' O ' ' A' ' 52' ' ' ARG . 0.8 OUTLIER 38.56 -97.26 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 1.0 110.296 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . 0.439 ' N ' ' O ' ' A' ' 52' ' ' ARG . . . -59.86 129.12 40.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 1.0 109.326 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 37.5 p-10 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.118 . . . . 1.0 109.28 -179.943 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.0 tpt . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.479 0.181 . . . . 1.0 111.016 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 28.2 tp60 -69.27 -59.25 3.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 1.0 110.315 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.435 ' HG2' ' CD1' ' A' ' 6' ' ' PHE . 1.2 ttmm -158.34 114.87 2.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 1.0 109.29 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -95.1 110.12 3.96 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.565 1.166 . . . . 1.0 111.003 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 12.8 m-80 61.74 122.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 0.752 . . . . 1.0 109.301 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.435 ' CD1' ' HG2' ' A' ' 3' ' ' LYS . 15.4 p90 -165.92 155.19 11.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 1.0 111.006 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -128.39 91.32 3.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 1.0 110.296 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 8.2 m120 -53.46 104.39 0.1 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 1.0 109.314 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 38.0 mt-30 -138.33 89.66 2.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.15 . . . . 1.0 110.311 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.465 ' HB3' ' CG ' ' A' ' 21' ' ' GLU . 0.6 OUTLIER -122.81 149.63 43.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 1.0 110.294 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.2 tpmp? -110.62 -142.01 0.38 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 1.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.7 ' O ' HG22 ' A' ' 13' ' ' VAL . 32.9 p 47.52 70.8 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 1.0 110.373 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.7 HG22 ' O ' ' A' ' 12' ' ' THR . 8.9 m 49.62 -178.07 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 1.0 109.293 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.45 141.8 28.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 1.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.59 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 47.4 t -78.7 116.06 18.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 1.0 108.331 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -85.09 2.09 44.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 1.0 110.992 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 8.1 t30 -91.51 -54.68 3.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 1.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . 0.431 ' SG ' ' CE1' ' A' ' 23' ' ' HIS . 7.5 p -93.3 -29.76 15.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.132 . . . . 1.0 108.272 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 95.88 0.63 62.02 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.505 1.128 . . . . 1.0 110.999 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.26 120.2 24.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 0.757 . . . . 1.0 109.324 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.465 ' CG ' ' HB3' ' A' ' 10' ' ' ARG . 15.2 pm0 -72.48 140.15 48.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 1.0 110.303 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 133.5 -43.54 1.27 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.527 1.142 . . . . 1.0 111.008 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.59 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 46.9 p-80 -119.0 -175.56 2.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 0.733 . . . . 1.0 109.604 -179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.624 HG23 ' CG2' ' A' ' 13' ' ' VAL . 1.3 pt -120.37 166.9 14.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 1.0 109.32 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.34 -35.27 76.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 1.0 109.298 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 3.2 tptp -62.78 -25.27 68.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 1.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -107.4 29.46 7.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 1.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 9.0 t -97.61 121.48 39.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.12 . . . . 1.0 108.298 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -115.12 -4.08 12.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 1.0 110.319 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 40.45 83.54 0.2 Allowed Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.556 1.16 . . . . 1.0 109.328 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 78.94 2.78 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.496 1.787 . . . . 1.0 110.982 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.12 164.2 0.2 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 1.0 110.311 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.5 ' O ' ' CG ' ' A' ' 34' ' ' LYS . 0.5 OUTLIER -66.71 -67.17 0.47 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.458 1.099 . . . . 1.0 109.298 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.5 ' CG ' ' O ' ' A' ' 33' ' ' LYS . 0.0 OUTLIER 88.25 -12.89 0.44 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 1.0 109.258 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.569 ' O ' ' CD1' ' A' ' 37' ' ' TRP . . . -77.16 168.96 54.85 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.495 1.122 . . . . 1.0 111.017 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.4 t -61.6 114.35 3.22 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.313 -0.995 . . . . 1.0 108.313 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.569 ' CD1' ' O ' ' A' ' 35' ' ' GLY . 17.8 m0 -91.2 14.41 14.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 1.0 107.958 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.419 ' NZ ' ' HB3' ' A' ' 51' ' ' GLU . 0.1 OUTLIER -105.38 -43.96 4.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 1.0 109.353 179.97 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 24.0 p -108.07 -23.9 11.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 1.0 108.355 179.933 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 96.63 -7.51 65.68 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.526 1.142 . . . . 1.0 110.99 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.1 116.93 7.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 0.765 . . . . 1.0 109.304 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . 0.464 ' O ' ' CG ' ' A' ' 42' ' ' GLU . 3.2 pt-20 -83.1 80.77 8.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 1.0 110.296 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -170.04 -65.24 0.04 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.488 1.118 . . . . 1.0 111.019 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.534 ' CD2' ' HA ' ' A' ' 49' ' ' CYS . 40.3 p-80 -91.19 -177.83 4.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 0.782 . . . . 1.0 109.593 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 49' ' ' CYS . 5.6 pt20 -127.64 176.69 7.31 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 1.0 110.291 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.99 -47.04 78.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 1.0 111.02 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.35 -18.6 65.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 1.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -120.24 26.23 9.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.143 . . . . 1.0 109.25 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.534 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 42.2 t -87.39 108.35 18.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 1.0 108.263 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 10.0 t -83.35 6.26 20.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 1.0 110.416 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . 0.419 ' HB3' ' NZ ' ' A' ' 38' ' ' LYS . 3.8 tp10 -91.86 107.96 19.58 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.546 1.154 . . . . 1.0 110.312 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . 0.433 ' CZ ' ' HA ' ' A' ' 55' ' ' ASN . 0.0 OUTLIER -80.19 122.69 27.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 1.0 110.266 179.989 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 3.1 pm0 -60.03 -34.48 73.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 1.0 110.302 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -131.31 -64.39 0.81 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 1.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . 0.433 ' HA ' ' CZ ' ' A' ' 52' ' ' ARG . 4.8 m120 . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 1.0 109.293 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.474 0.178 . . . . 1.0 111.022 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -92.87 148.67 21.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 1.159 . . . . 1.0 110.263 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -157.11 68.08 0.54 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 1.0 109.271 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -37.83 -63.04 0.92 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.492 1.12 . . . . 1.0 111.039 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER 175.74 92.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 0.743 . . . . 1.0 109.289 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -68.91 170.85 8.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.1 . . . . 1.0 110.987 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 58.6 mmt-85 -65.1 139.97 58.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 1.0 110.344 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -117.06 -48.25 2.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.162 . . . . 1.0 109.331 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 55.9 tp60 -54.8 -66.91 0.32 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.14 . . . . 1.0 110.334 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -158.54 133.4 8.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 1.0 110.357 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 5.6 mmtp -60.38 143.87 52.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.458 1.098 . . . . 1.0 109.302 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 23.8 m 42.32 92.12 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.527 1.142 . . . . 1.0 110.427 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 26.9 m -90.16 158.13 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 1.0 109.302 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 19.3 pttm -126.95 140.36 52.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 1.0 109.31 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.52 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 43.7 t -81.77 117.03 21.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 1.0 108.312 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.93 13.11 9.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 1.0 110.967 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . 0.407 ' ND2' ' O ' ' A' ' 30' ' ' ALA . 32.0 t30 -104.86 -46.09 4.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.474 1.109 . . . . 1.0 109.282 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 19.2 p -105.88 -32.44 8.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 1.0 108.285 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 93.71 25.04 19.06 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.485 1.115 . . . . 1.0 111.027 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.9 ttpt -106.72 135.73 47.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 0.772 . . . . 1.0 109.297 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.72 140.52 34.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 1.0 110.29 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 120.86 4.73 10.26 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.489 1.118 . . . . 1.0 110.994 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.52 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 26.5 p-80 -173.25 161.4 4.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.566 0.804 . . . . 1.0 109.585 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 31.8 pt -104.26 168.16 2.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 1.0 109.34 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.92 -42.06 84.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 1.0 109.314 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -63.7 -19.44 64.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.146 . . . . 1.0 109.29 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -109.3 22.52 15.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 1.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 23.3 t -84.45 121.23 27.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 1.0 108.286 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 1.7 ttp85 -81.9 3.97 24.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.081 . . . . 1.0 110.28 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.407 ' O ' ' ND2' ' A' ' 17' ' ' ASN . . . -131.71 90.08 37.66 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 1.0 109.318 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -32.95 4.95 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.483 1.78 . . . . 1.0 110.978 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.3 ttp180 -40.85 161.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.0 110.312 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.52 134.84 11.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 1.0 109.288 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -164.64 90.25 0.54 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 1.0 109.321 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -84.84 -167.72 43.5 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.456 1.097 . . . . 1.0 110.99 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.5 t -70.12 114.17 8.02 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.328 -0.99 . . . . 1.0 108.328 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -91.17 14.55 13.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 1.0 107.999 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -105.87 -44.01 4.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 1.0 109.267 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.541 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 25.1 p -108.14 -24.2 11.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.095 . . . . 1.0 108.274 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.14 6.54 66.62 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.476 1.11 . . . . 1.0 110.993 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -81.02 117.71 21.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 0.784 . . . . 1.0 109.266 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . 0.455 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 4.6 pt-20 -86.86 95.56 9.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 1.0 110.318 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 159.73 -45.96 0.43 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.45 1.094 . . . . 1.0 110.98 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.541 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 1.9 p-80 -105.61 172.28 6.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 0.768 . . . . 1.0 109.551 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' A' ' 49' ' ' CYS . 23.3 mt-30 -148.73 -174.53 4.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 1.0 110.301 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . 0.52 ' HA ' ' HE2' ' A' ' 46' ' ' MET . 0.0 OUTLIER -50.37 -40.86 50.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.466 1.104 . . . . 1.0 111.032 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -40.02 -30.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 1.0 109.302 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . 0.425 ' N ' ' O ' ' A' ' 46' ' ' MET . 0.9 OUTLIER -156.2 39.96 0.36 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 1.0 109.228 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 45' ' ' GLN . 33.7 t -73.37 102.22 3.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 1.0 108.338 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 15.2 t -60.17 -14.7 18.72 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.51 1.131 . . . . 1.0 110.436 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -86.79 93.73 9.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.569 1.168 . . . . 1.0 110.279 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -132.16 74.81 1.6 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 1.0 110.283 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 6.2 pt20 -110.86 166.83 10.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 1.0 110.289 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -67.06 173.31 3.8 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 1.0 109.347 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.483 1.115 . . . . 1.0 109.31 179.99 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.491 0.186 . . . . 1.0 111.016 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -169.01 -59.26 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.125 . . . . 1.0 110.28 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -167.5 -62.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 1.0 109.288 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 128.3 -66.62 0.57 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.506 1.129 . . . . 1.0 111.017 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 9.3 m120 -59.22 96.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 0.746 . . . . 1.0 109.315 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -110.61 161.04 16.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 1.0 110.994 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 62.92 158.35 0.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 1.0 110.277 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 9.3 t-20 -58.75 -67.27 0.38 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 1.0 109.252 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.6 mm-40 -94.83 87.39 4.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 1.0 110.258 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 59.0 ttp180 -49.78 113.92 0.95 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 1.0 110.258 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.63 84.5 1.58 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 1.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.59 ' O ' HG22 ' A' ' 12' ' ' THR . 32.6 m -158.82 34.26 0.22 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 1.0 110.408 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.599 HG22 HG22 ' A' ' 24' ' ' ILE . 3.2 m -112.21 -165.57 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 1.0 109.341 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 4.5 ptmt -110.17 113.75 26.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 1.0 109.311 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.9 t -61.69 109.33 1.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 1.0 108.296 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.15 12.73 7.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.16 . . . . 1.0 110.992 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -101.91 -41.52 6.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 1.0 109.284 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 25.6 p -110.21 -40.32 4.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 1.0 108.301 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 105.91 25.86 6.32 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.467 1.104 . . . . 1.0 110.987 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.9 mtmp? -113.84 134.24 54.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 0.776 . . . . 1.0 109.317 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -85.29 131.96 34.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 1.0 110.29 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 145.86 -41.1 1.04 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.483 1.115 . . . . 1.0 111.017 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 45.2 p-80 -127.91 165.38 20.32 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 0.777 . . . . 1.0 109.603 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.599 HG22 HG22 ' A' ' 13' ' ' VAL . 3.8 pt -92.18 159.11 2.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 1.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.38 -39.13 86.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 1.0 109.274 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -59.74 -20.54 57.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 1.0 109.282 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 8.8 t30 -121.19 37.57 4.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 1.0 109.312 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 42.9 t -82.45 112.76 19.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 1.0 108.278 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 6.2 ptt-85 -78.0 -0.61 28.49 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 1.0 110.253 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -121.79 92.05 48.72 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 1.0 109.307 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 -176.86 3.11 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.482 1.78 . . . . 1.0 110.994 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 28.6 mtp180 -53.2 137.03 35.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 1.0 110.306 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.92 -62.03 1.29 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 1.0 109.289 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 2.5 mmmp? 60.43 -105.67 0.23 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 1.0 109.252 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.413 ' N ' ' HA ' ' A' ' 42' ' ' GLU . . . -157.92 -119.69 0.58 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.487 1.117 . . . . 1.0 111.016 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.585 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 42.4 t -47.52 120.4 3.26 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.303 -0.999 . . . . 1.0 108.303 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 17.0 t-105 -90.35 12.73 17.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 1.0 107.998 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 33.8 tttp -101.82 -44.37 5.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 1.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.482 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 6.0 p -108.97 -30.6 8.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 1.0 108.294 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 99.68 12.1 41.93 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.483 1.115 . . . . 1.0 111.029 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.435 ' NZ ' ' HB2' ' A' ' 39' ' ' CYS . 0.0 OUTLIER -77.24 115.7 17.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 0.756 . . . . 1.0 109.312 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . 0.485 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 3.9 pt-20 -74.66 79.79 2.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.579 1.174 . . . . 1.0 110.299 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -179.16 -68.28 0.07 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.484 1.115 . . . . 1.0 111.02 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.585 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 6.7 p-80 -87.66 171.98 10.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 0.798 . . . . 1.0 109.624 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 49' ' ' CYS . 3.3 pt20 -129.03 177.05 7.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 1.0 110.309 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 8.2 tmm? -56.6 -39.46 73.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 1.0 111.007 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 31.6 tttt -66.0 -18.64 65.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 1.0 109.342 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.1 t0 -121.72 16.94 11.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 1.0 109.288 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 45' ' ' GLN . 45.7 t -88.8 108.97 19.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.125 . . . . 1.0 108.308 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 13.2 t -80.37 3.49 21.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 1.0 110.392 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . 0.408 ' CB ' ' SG ' ' A' ' 49' ' ' CYS . 2.7 tp10 -56.67 -63.1 1.31 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.443 1.09 . . . . 1.0 110.298 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -139.65 163.97 31.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.113 . . . . 1.0 110.284 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 62.95 68.8 0.61 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.507 1.13 . . . . 1.0 110.284 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -111.46 117.17 32.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 1.0 109.292 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.494 1.121 . . . . 1.0 109.284 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.8 tpt . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.528 0.204 . . . . 1.0 111.018 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -154.84 64.53 0.65 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 1.0 110.319 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -172.8 135.37 0.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 1.0 109.279 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -55.68 98.14 0.06 OUTLIER Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.552 1.158 . . . . 1.0 110.969 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -161.69 157.26 24.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.535 0.785 . . . . 1.0 109.33 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -131.22 59.45 1.68 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 1.0 111.028 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 9.9 mtp180 -40.85 137.18 1.26 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 1.0 110.274 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 9.7 m-20 68.23 120.98 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 1.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 39.5 mm-40 63.96 84.42 0.15 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 1.0 110.33 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -94.62 143.45 26.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 1.0 110.288 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.9 mptt -138.66 -58.8 0.62 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 1.0 109.323 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 1.5 t -90.23 73.47 7.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 1.0 110.415 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 15.7 m -95.43 156.08 3.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.515 1.134 . . . . 1.0 109.289 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -131.55 107.06 8.6 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.106 . . . . 1.0 109.321 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 49.0 t -53.23 110.97 0.61 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 1.0 108.28 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -85.8 13.94 6.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 1.0 111.014 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 51.4 t-20 -103.54 -40.9 6.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.563 1.165 . . . . 1.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.6 p -111.35 -38.97 4.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 1.0 108.278 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 104.51 26.78 6.36 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.505 1.128 . . . . 1.0 111.018 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -102.34 133.73 46.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 0.761 . . . . 1.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -84.53 119.66 25.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 1.0 110.333 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 150.22 -52.28 0.52 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.506 1.129 . . . . 1.0 111.042 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.453 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 49.5 p-80 -113.35 164.68 13.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.485 0.756 . . . . 1.0 109.544 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 26.4 pt -96.46 164.44 2.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 1.0 109.298 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.85 -38.15 78.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 1.0 109.296 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 9.7 tttp -67.43 -18.7 65.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 1.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.41 ' O ' ' ND2' ' A' ' 27' ' ' ASN . 0.4 OUTLIER -111.26 20.99 16.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 1.0 109.323 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.453 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 49.7 t -75.83 112.62 12.42 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.488 1.117 . . . . 1.0 108.323 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 31.2 mtp180 -76.5 -0.7 23.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 1.0 110.296 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -130.35 82.82 64.48 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.492 1.12 . . . . 1.0 109.295 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 124.37 8.61 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.503 1.791 . . . . 1.0 111.039 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.432 ' O ' ' N ' ' A' ' 34' ' ' LYS . 17.8 mtm105 56.93 50.42 12.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 1.0 110.275 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.7 mmtm 64.9 -78.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 1.0 109.339 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.432 ' N ' ' O ' ' A' ' 32' ' ' ARG . 5.2 mttp -109.78 -177.47 3.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.132 . . . . 1.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.406 ' N ' ' HA ' ' A' ' 42' ' ' GLU . . . -116.33 -118.13 3.05 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.528 1.142 . . . . 1.0 110.973 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.485 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 42.4 t -43.09 120.51 1.84 Allowed 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.252 -1.018 . . . . 1.0 108.252 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -90.91 13.75 15.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.55 1.156 . . . . 1.0 107.977 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.1 tppm? -104.5 -45.38 4.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 1.0 109.308 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.558 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 12.3 p -108.14 -25.1 11.26 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 1.0 108.244 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 90.82 18.82 46.08 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.485 1.115 . . . . 1.0 110.996 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.72 117.48 23.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 0.748 . . . . 1.0 109.312 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . 0.432 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 6.1 pt-20 -74.97 86.1 2.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.435 1.084 . . . . 1.0 110.253 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 175.99 -65.08 0.1 OUTLIER Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.495 1.122 . . . . 1.0 111.031 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.558 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 24.6 p-80 -92.54 166.89 12.29 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.501 0.765 . . . . 1.0 109.585 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 5.9 pt20 -118.16 177.98 4.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 1.0 110.306 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 22.8 ptm -59.11 -36.52 75.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 1.0 111.021 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.61 -22.93 66.72 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.458 1.099 . . . . 1.0 109.326 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 13.4 t70 -114.57 15.7 17.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 1.0 109.27 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 48.8 t -89.65 109.38 20.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 1.0 108.342 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 8.8 t -75.24 -1.51 23.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 1.0 110.408 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER 58.05 161.39 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 1.0 110.313 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 177.76 62.63 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.481 1.113 . . . . 1.0 110.325 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 173.38 -34.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 1.0 110.322 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 58.24 171.09 0.05 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 1.0 109.286 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 33.0 m120 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.122 . . . . 1.0 109.331 179.949 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.7 mmm . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.459 0.171 . . . . 1.0 111.017 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -178.72 156.27 0.86 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.582 1.176 . . . . 1.0 110.297 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 6.6 mtpm? 60.76 84.73 0.12 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.515 1.134 . . . . 1.0 109.29 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.449 ' O ' ' ND2' ' A' ' 5' ' ' ASN . . . -76.17 74.82 1.61 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.507 1.129 . . . . 1.0 110.996 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.449 ' ND2' ' O ' ' A' ' 4' ' ' GLY . 8.2 p30 40.86 -160.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 0.762 . . . . 1.0 109.309 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.491 ' O ' ' CG ' ' A' ' 7' ' ' ARG . 52.9 p90 -88.48 38.47 0.87 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 1.0 110.996 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.491 ' CG ' ' O ' ' A' ' 6' ' ' PHE . 4.0 ptt180 44.7 -168.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 1.0 110.328 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . 0.469 ' O ' ' CB ' ' A' ' 9' ' ' GLN . 56.4 t30 178.44 -48.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.443 1.089 . . . . 1.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.469 ' CB ' ' O ' ' A' ' 8' ' ' ASN . 0.0 OUTLIER 84.29 -48.72 0.11 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 1.0 110.321 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.97 -45.82 1.25 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 1.0 110.318 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.4 -47.27 0.63 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 1.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.684 HG22 HG22 ' A' ' 13' ' ' VAL . 37.1 m 64.03 -88.44 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 1.0 110.383 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.684 HG22 HG22 ' A' ' 12' ' ' THR . 4.6 m -136.86 155.36 33.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.553 1.158 . . . . 1.0 109.305 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 1.8 pttt -112.49 126.1 54.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.577 1.173 . . . . 1.0 109.285 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 41.0 t -70.56 116.67 11.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 1.0 108.289 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -87.31 17.18 4.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 1.0 110.996 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 1.6 t30 -109.69 -46.61 3.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 1.0 109.329 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 18.9 p -108.01 -27.04 10.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 1.0 108.313 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 95.99 -2.12 63.66 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.534 1.146 . . . . 1.0 111.019 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.9 133.94 47.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 1.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -86.33 108.71 18.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.123 . . . . 1.0 110.3 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 166.11 -61.31 0.23 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.483 1.114 . . . . 1.0 111.017 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 56.3 p-80 -104.09 -172.51 2.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 0.771 . . . . 1.0 109.579 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.451 HG23 HG21 ' A' ' 13' ' ' VAL . 33.5 pt -119.27 164.58 15.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.119 . . . . 1.0 109.264 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.92 -34.13 75.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 1.0 109.28 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 19.5 ttpt -67.1 -18.7 65.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 1.0 109.282 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -112.58 17.43 19.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 1.0 109.331 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.8 t -92.11 124.62 36.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 1.0 108.295 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 4.2 ptm180 -100.96 -0.93 35.7 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 1.0 110.321 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.27 153.65 18.55 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 1.0 109.288 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 86.02 1.46 Allowed 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.48 1.779 . . . . 1.0 110.988 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 36.8 ptt-85 -77.96 0.99 22.16 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.487 1.117 . . . . 1.0 110.299 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 13.7 pttp 43.08 -164.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.572 1.17 . . . . 1.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 1.3 mttm -167.33 102.21 0.52 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 1.0 109.264 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 71.04 177.75 26.03 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.52 1.138 . . . . 1.0 110.972 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 28.7 t -81.94 113.96 20.21 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 108.309 -0.997 . . . . 1.0 108.309 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.1 t90 -91.18 14.5 14.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 1.0 108.018 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 13.8 tttm -105.43 -43.82 4.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 1.0 109.301 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.519 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 24.7 p -107.98 -25.45 11.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 1.0 108.312 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.6 4.02 62.38 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.464 1.102 . . . . 1.0 111.016 -179.943 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.46 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 0.1 OUTLIER -67.41 131.03 44.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 0.748 . . . . 1.0 109.305 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . 0.433 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 0.0 OUTLIER -95.81 52.67 1.35 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 110.32 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -154.58 -75.05 0.02 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.477 1.111 . . . . 1.0 111.008 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.519 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 20.2 p-80 -72.31 166.45 22.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 0.778 . . . . 1.0 109.62 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.444 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.9 OUTLIER -122.76 -171.94 2.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 1.0 110.353 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.9 mpp? -61.01 -38.52 86.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.444 1.09 . . . . 1.0 110.975 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 2.0 tppp? -65.26 -18.66 65.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 1.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -124.09 17.21 9.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.151 . . . . 1.0 109.273 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.444 ' N ' ' O ' ' A' ' 45' ' ' GLN . 49.0 t -89.79 109.36 20.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 1.0 108.325 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 12.2 t -78.39 1.87 20.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 1.0 110.41 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER 66.64 173.28 0.25 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 1.0 110.273 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 25.7 mtm-85 52.62 102.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 1.0 110.359 -179.928 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . 0.461 ' O ' ' HB3' ' A' ' 54' ' ' ALA . 5.7 pt20 -97.18 -177.25 3.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 1.0 110.332 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . 0.461 ' HB3' ' O ' ' A' ' 53' ' ' GLN . . . 70.17 -62.71 0.42 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.134 . . . . 1.0 109.261 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . 0.404 ' N ' ' O ' ' A' ' 53' ' ' GLN . 8.9 m120 . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.472 1.108 . . . . 1.0 109.259 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.476 ' HE3' ' H3 ' ' A' ' 1' ' ' MET . 2.4 ptp . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.488 0.185 . . . . 1.0 111.028 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.405 ' O ' ' N ' ' A' ' 4' ' ' GLY . 3.2 tp-100 -89.61 -59.27 2.25 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 1.0 110.331 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 70.24 -65.77 0.31 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.123 . . . . 1.0 109.318 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.405 ' N ' ' O ' ' A' ' 2' ' ' GLN . . . -48.26 147.58 4.68 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.523 1.139 . . . . 1.0 110.975 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 63.47 159.85 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 0.751 . . . . 1.0 109.308 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.425 ' CD1' ' HB3' ' A' ' 8' ' ' ASN . 1.4 p90 -58.47 164.12 2.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 1.0 110.988 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.54 85.52 1.56 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 1.0 110.292 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . 0.425 ' HB3' ' CD1' ' A' ' 6' ' ' PHE . 10.6 t-20 176.17 118.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 1.0 109.292 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -123.28 134.37 54.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 1.0 110.328 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -167.8 -48.95 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 1.0 110.327 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 31.0 mmtt -106.31 -37.97 6.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.142 . . . . 1.0 109.332 179.93 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 76.5 p -40.26 -30.66 0.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 1.0 110.396 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 17.4 m -45.82 155.08 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 1.0 109.31 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -117.65 129.18 55.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 1.0 109.299 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.2 t -79.03 110.27 14.11 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 1.0 108.341 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.22 11.79 9.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 1.0 111.022 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 54.6 t-20 -100.77 -41.44 6.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 1.0 109.289 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.4 p -109.63 -40.83 4.73 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 1.0 108.286 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 104.56 27.97 5.88 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.479 1.112 . . . . 1.0 111.02 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.7 mtpt -117.74 136.91 53.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 0.759 . . . . 1.0 109.279 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -81.74 143.45 31.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 1.0 110.337 179.936 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 128.74 -6.06 6.55 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.47 1.106 . . . . 1.0 110.998 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 52.0 p-80 -166.93 175.4 7.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 0.781 . . . . 1.0 109.573 179.937 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.412 ' CG1' ' HB2' ' A' ' 27' ' ' ASN . 26.9 pt -110.1 163.55 6.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 1.0 109.307 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.46 -43.01 83.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 1.0 109.326 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 22.5 tttp -63.9 -18.56 64.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 1.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.412 ' HB2' ' CG1' ' A' ' 24' ' ' ILE . 0.9 OUTLIER -115.18 30.12 7.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 1.0 109.251 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 44.0 t -88.32 120.86 30.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 1.0 108.299 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -104.34 -0.6 27.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 1.0 110.315 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 41.06 78.55 0.37 Allowed Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 1.0 109.29 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 139.28 23.99 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.503 1.791 . . . . 1.0 111.026 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 11.0 ttm180 -51.47 157.01 1.12 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 1.0 110.312 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -101.82 162.67 12.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 1.0 109.301 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 3.5 mttt 69.66 70.39 0.24 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 1.0 109.322 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -82.87 148.07 25.53 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.481 1.113 . . . . 1.0 111.011 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.464 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 23.4 t -61.22 115.3 3.69 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.318 -0.993 . . . . 1.0 108.318 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -90.9 14.11 14.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 1.0 108.015 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.426 ' CE ' ' HD2' ' A' ' 52' ' ' ARG . 1.2 tmtm? -103.5 -44.07 5.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 1.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.471 ' CB ' ' OE1' ' A' ' 51' ' ' GLU . 7.4 p -108.11 -26.35 10.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 1.0 108.286 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 100.44 -0.56 55.71 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.52 1.138 . . . . 1.0 110.981 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.35 106.22 2.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 0.792 . . . . 1.0 109.269 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . 0.413 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 1.1 pt-20 -74.06 70.87 1.58 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 1.0 110.288 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -169.51 -69.61 0.04 OUTLIER Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.485 1.116 . . . . 1.0 110.987 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.464 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 2.6 p-80 -81.11 168.14 18.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 0.749 . . . . 1.0 109.575 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.446 ' O ' ' N ' ' A' ' 49' ' ' CYS . 28.4 mt-30 -117.0 171.88 7.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 1.0 110.301 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . 0.465 ' CG ' ' N ' ' A' ' 47' ' ' LYS . 5.0 ptt? -56.35 -46.49 79.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 1.0 110.995 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . 0.465 ' N ' ' CG ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -66.29 -19.11 65.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 1.0 109.305 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -117.45 23.2 11.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 1.0 109.302 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 45' ' ' GLN . 42.8 t -81.76 108.81 15.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 1.0 108.346 179.944 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 15.3 t -84.81 5.37 28.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 1.0 110.388 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . 0.471 ' OE1' ' CB ' ' A' ' 39' ' ' CYS . 7.3 pt-20 -121.63 161.79 21.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 1.0 110.344 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . 0.749 HH21 ' HB2' ' A' ' 54' ' ' ALA . 0.0 OUTLIER 60.27 118.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 1.0 110.299 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -136.47 149.14 48.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 1.0 110.284 -179.94 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . 0.749 ' HB2' HH21 ' A' ' 52' ' ' ARG . . . -147.69 -61.17 0.27 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.119 . . . . 1.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 22.7 t-20 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 1.0 109.33 -179.999 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.491 0.186 . . . . 1.0 111.01 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 13.6 pt20 -124.14 92.36 3.65 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.504 1.127 . . . . 1.0 110.316 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 5' ' ' ASN . 6.0 ptpt 41.67 76.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.13 . . . . 1.0 109.275 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 38.44 -96.41 0.01 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.512 1.133 . . . . 1.0 110.957 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.425 ' N ' ' O ' ' A' ' 3' ' ' LYS . 13.1 t30 -40.97 114.56 0.49 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 0.748 . . . . 1.0 109.344 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -70.1 -65.35 0.73 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.487 1.117 . . . . 1.0 110.991 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 6.7 ptt85 172.49 -43.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 1.0 110.307 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . 0.425 ' ND2' ' H ' ' A' ' 8' ' ' ASN . 1.5 p30 -56.98 -52.84 63.66 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 1.0 109.291 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 26.0 mm-40 65.44 82.55 0.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 1.0 110.334 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 8.1 ptt180 -174.97 163.24 3.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 1.0 110.279 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.4 mttp -93.24 -48.45 6.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 1.0 109.268 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.687 ' O ' HG22 ' A' ' 13' ' ' VAL . 3.0 m -44.09 -56.49 3.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.522 1.139 . . . . 1.0 110.4 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.687 HG22 ' O ' ' A' ' 12' ' ' THR . 9.2 m 49.2 -176.46 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.528 1.142 . . . . 1.0 109.279 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 1.8 pttm -138.42 139.16 38.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 1.0 109.346 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 23' ' ' HIS . 47.3 t -88.05 115.62 25.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 1.0 108.35 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.411 ' HB3' ' HB2' ' A' ' 25' ' ' ALA . 34.8 t80 -85.25 12.86 7.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 1.0 111.035 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 3.9 t30 -104.86 -50.49 3.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 1.0 109.341 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 8.0 p -101.09 -31.41 11.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 1.0 108.306 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.58 0.57 57.88 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.47 1.106 . . . . 1.0 111.044 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.4 144.4 30.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.559 0.8 . . . . 1.0 109.309 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -88.26 151.09 22.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 1.0 110.27 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.497 ' CA ' ' O ' ' A' ' 12' ' ' THR . . . 120.33 -28.26 6.35 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.535 1.147 . . . . 1.0 110.998 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.446 ' O ' ' N ' ' A' ' 15' ' ' CYS . 45.2 p-80 -139.52 171.22 14.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.58 0.812 . . . . 1.0 109.6 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.456 HG23 HG21 ' A' ' 13' ' ' VAL . 12.9 pt -108.62 165.76 4.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.151 . . . . 1.0 109.334 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.411 ' HB2' ' HB3' ' A' ' 16' ' ' PHE . . . -60.03 -40.35 89.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 1.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.4 ttpt -65.56 -18.97 65.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 1.0 109.325 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -112.7 26.25 10.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.145 . . . . 1.0 109.277 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.619 ' SG ' ' HB3' ' A' ' 30' ' ' ALA . 45.5 t -84.9 114.9 22.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 1.0 108.33 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 30.3 ttt180 -77.24 0.44 21.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.534 1.146 . . . . 1.0 110.274 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.619 ' HB3' ' SG ' ' A' ' 28' ' ' CYS . . . -72.54 153.61 91.73 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 1.0 109.327 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 179.92 5.62 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.497 1.788 . . . . 1.0 110.965 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -157.63 -56.77 0.08 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 1.0 110.322 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 26.4 mtpt -64.3 171.81 2.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.094 . . . . 1.0 109.324 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 53.68 88.67 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 1.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.412 ' N ' ' HA ' ' A' ' 42' ' ' GLU . . . -110.71 -125.84 4.89 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.524 1.14 . . . . 1.0 111.027 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.573 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 43.6 t -43.17 122.82 2.64 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.314 -0.995 . . . . 1.0 108.314 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -90.82 13.78 15.42 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 107.98 -1.118 . . . . 1.0 107.98 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.445 ' NZ ' ' OE2' ' A' ' 51' ' ' GLU . 0.5 OUTLIER -105.14 -46.3 4.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 1.0 109.256 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.44 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 6.7 p -108.36 -21.91 12.55 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.468 1.105 . . . . 1.0 108.312 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 90.78 5.69 68.33 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.533 1.145 . . . . 1.0 110.998 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 12.3 tttm -66.57 112.73 4.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 0.765 . . . . 1.0 109.318 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . 0.412 ' HA ' ' N ' ' A' ' 35' ' ' GLY . 5.0 pt-20 -71.52 60.73 0.33 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 1.0 110.324 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -155.93 -76.47 0.02 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.472 1.107 . . . . 1.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.573 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 10.3 p-80 -81.45 170.69 15.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 0.772 . . . . 1.0 109.613 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.44 ' O ' ' N ' ' A' ' 49' ' ' CYS . 11.4 mt-30 -118.48 172.46 7.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 1.0 110.315 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 25.2 ttt -59.66 -40.34 87.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 1.0 110.989 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 4.2 ttpp -66.57 -19.07 65.69 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.453 1.096 . . . . 1.0 109.332 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 33.1 t70 -118.81 15.37 13.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 1.0 109.252 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.44 ' N ' ' O ' ' A' ' 45' ' ' GLN . 53.6 t -82.98 108.04 16.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 1.0 108.294 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 35.8 m -88.58 7.85 31.21 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.137 . . . . 1.0 110.422 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . 0.445 ' OE2' ' NZ ' ' A' ' 38' ' ' LYS . 0.3 OUTLIER -64.25 -60.87 2.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 1.0 110.282 179.975 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . 0.401 ' NH1' ' HB3' ' A' ' 52' ' ' ARG . 6.6 mtp-105 -120.79 85.26 2.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.16 . . . . 1.0 110.3 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 3.6 tp-100 -177.25 125.55 0.14 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 1.0 110.3 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -72.51 170.44 14.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 1.0 109.279 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 59.1 t30 . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 1.0 109.324 -179.993 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 9.3 ttp . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.515 0.198 . . . . 1.0 111.025 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 18.7 pt20 43.82 -164.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 1.0 110.277 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 22.0 mtpp -66.77 163.95 18.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.444 1.09 . . . . 1.0 109.272 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -68.2 88.77 0.2 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.45 1.094 . . . . 1.0 111.001 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 15.7 p30 -68.33 163.03 23.94 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 0.79 . . . . 1.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 26.6 t80 -176.39 -52.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 1.0 110.98 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 42.6 ptt85 -39.7 134.89 1.29 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.13 . . . . 1.0 110.279 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 4.9 m-20 179.75 100.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 1.0 109.323 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.498 ' O ' ' N ' ' A' ' 11' ' ' LYS . 0.5 OUTLIER -148.06 167.88 23.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 1.0 110.278 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.431 ' CG ' ' C ' ' A' ' 9' ' ' GLN . 0.0 OUTLIER 38.32 -94.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 1.0 110.3 -179.963 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.498 ' N ' ' O ' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -163.94 136.97 5.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 1.0 109.26 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.694 ' O ' HG22 ' A' ' 13' ' ' VAL . 12.0 m -149.3 109.22 4.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 1.0 110.404 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.694 HG22 ' O ' ' A' ' 12' ' ' THR . 9.1 m 49.24 -176.53 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 1.0 109.31 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . 0.543 ' HD3' ' CE2' ' A' ' 16' ' ' PHE . 0.0 OUTLIER -136.23 132.52 35.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 1.0 109.291 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.467 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 42.6 t -83.52 111.89 19.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 1.0 108.307 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.543 ' CE2' ' HD3' ' A' ' 14' ' ' LYS . 88.5 m-85 -86.52 10.97 13.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 1.0 110.97 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 32.4 t30 -101.01 -46.3 5.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 1.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.6 p -105.64 -33.99 7.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.511 1.132 . . . . 1.0 108.315 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 105.21 -5.94 42.23 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.439 1.087 . . . . 1.0 110.965 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.04 134.19 37.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 0.74 . . . . 1.0 109.307 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -85.3 146.29 27.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.549 1.156 . . . . 1.0 110.351 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.495 ' CA ' ' O ' ' A' ' 12' ' ' THR . . . 121.2 4.1 10.26 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.477 1.111 . . . . 1.0 111.003 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.573 ' C ' HG23 ' A' ' 13' ' ' VAL . 48.0 p-80 -171.0 167.16 7.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 0.771 . . . . 1.0 109.624 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 5.2 pt -104.62 166.16 3.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 1.0 109.314 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.57 -43.24 84.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 1.0 109.317 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.93 -19.85 54.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 1.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 5.0 t30 -117.88 30.89 7.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 1.0 109.29 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 45.3 t -80.85 124.52 29.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 1.0 108.282 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -109.66 0.91 19.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.523 1.139 . . . . 1.0 110.28 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 40.68 86.85 0.12 Allowed Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 1.0 109.267 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 98.99 1.2 Allowed 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.489 1.784 . . . . 1.0 111.005 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 12.8 ttt180 -149.82 -51.3 0.14 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.164 . . . . 1.0 110.268 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -40.56 -33.19 0.25 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 1.0 109.325 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.5 -58.8 1.49 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 1.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -63.16 -178.0 4.17 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.461 1.101 . . . . 1.0 110.995 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.584 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 29.8 t -78.23 113.73 16.46 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.266 -1.013 . . . . 1.0 108.266 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -91.16 14.28 14.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 1.0 108.046 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.748 ' NZ ' ' HB2' ' A' ' 54' ' ' ALA . 2.3 tttt -105.07 -44.03 4.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.123 . . . . 1.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 25.3 p -107.98 -25.03 11.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 1.0 108.268 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.95 17.95 45.69 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.484 1.115 . . . . 1.0 111.011 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.44 110.76 21.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 0.779 . . . . 1.0 109.309 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -72.76 107.46 5.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 1.0 110.323 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 153.61 -53.66 0.45 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.483 1.115 . . . . 1.0 111.006 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.584 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 2.6 p-80 -106.32 169.68 8.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 0.757 . . . . 1.0 109.63 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.407 ' O ' ' N ' ' A' ' 49' ' ' CYS . 1.5 mt-30 -119.12 169.67 9.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 1.0 110.307 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.7 ttm -55.69 -52.46 63.8 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.132 . . . . 1.0 111.021 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 4.9 ttmt -57.77 -19.39 27.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 1.0 109.342 179.928 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 45' ' ' GLN . 30.4 t0 -129.67 41.16 3.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 1.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.557 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 43.7 t -79.27 106.81 11.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 1.0 108.259 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 12.0 t -89.58 9.98 24.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 1.0 110.409 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -76.47 -70.17 0.47 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 1.0 110.296 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -162.65 -68.71 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 1.0 110.317 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . 0.447 ' O ' ' HB3' ' A' ' 54' ' ' ALA . 3.1 tp60 -54.97 161.71 1.54 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 1.0 110.279 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . 0.748 ' HB2' ' NZ ' ' A' ' 38' ' ' LYS . . . 68.78 152.23 0.09 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 1.0 109.279 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 1.0 109.308 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.4 ppp? . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.514 0.197 . . . . 1.0 111.028 . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 8.1 tp-100 51.31 82.07 0.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 1.0 110.357 -179.966 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 8.2 ttmm -55.1 -59.99 4.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.146 . . . . 1.0 109.314 179.994 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -164.03 -119.07 0.47 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.543 1.152 . . . . 1.0 111.033 179.997 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 2.1 p30 -170.68 -48.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 0.738 . . . . 1.0 109.253 179.98 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.471 ' C ' ' CD ' ' A' ' 7' ' ' ARG . 2.8 m-85 -49.76 176.72 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.14 . . . . 1.0 110.99 -179.949 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.471 ' CD ' ' C ' ' A' ' 6' ' ' PHE . 0.0 OUTLIER 40.56 -162.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 1.0 110.33 -179.992 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 4.3 p-10 -131.59 159.5 38.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 1.0 109.267 -179.993 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.5 mm-40 -144.43 95.17 2.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 1.0 110.291 179.948 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 11.9 ttp85 -139.49 -49.6 0.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 1.0 110.302 -179.97 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -148.46 -73.51 0.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 1.0 109.309 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.704 HG22 HG22 ' A' ' 13' ' ' VAL . 34.9 m -127.41 -87.27 0.58 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 1.0 110.362 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.704 HG22 HG22 ' A' ' 12' ' ' THR . 4.4 m -139.66 156.78 26.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 1.0 109.3 -179.954 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 1.1 ptmt -132.18 125.27 30.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.117 . . . . 1.0 109.339 -179.987 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.498 ' HB2' ' CD2' ' A' ' 23' ' ' HIS . 38.4 t -64.55 116.23 5.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 1.0 108.292 -179.961 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.568 ' H ' ' HB2' ' A' ' 25' ' ' ALA . 54.4 t80 -86.61 15.41 5.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 1.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . 0.432 ' O ' ' NZ ' ' A' ' 33' ' ' LYS . 37.7 t-20 -107.07 -47.37 3.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 1.0 109.298 179.972 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . 0.525 ' HA ' ' HZ1' ' A' ' 33' ' ' LYS . 22.6 p -106.05 -29.97 9.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 1.0 108.301 -179.983 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 92.99 25.05 21.1 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.467 1.105 . . . . 1.0 111.006 -179.949 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 9.9 mtmm -97.0 128.65 44.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 0.777 . . . . 1.0 109.311 179.965 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -79.31 118.56 21.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 1.0 110.248 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 149.8 -52.44 0.52 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.514 1.134 . . . . 1.0 110.991 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.498 ' CD2' ' HB2' ' A' ' 15' ' ' CYS . 41.4 p-80 -110.84 161.83 15.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 0.751 . . . . 1.0 109.591 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 23.4 pt -94.2 158.61 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 1.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.568 ' HB2' ' H ' ' A' ' 16' ' ' PHE . . . -59.55 -40.57 87.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 1.0 109.331 179.965 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.415 ' O ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -64.14 -18.54 64.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 1.0 109.298 -179.99 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 8.3 t30 -116.57 29.77 7.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 1.0 109.288 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.441 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 48.9 t -78.54 107.1 10.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 1.0 108.302 179.986 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . 0.474 ' NH2' ' ND1' ' A' ' 23' ' ' HIS . 0.0 OUTLIER -88.82 17.68 5.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.581 1.176 . . . . 1.0 110.288 179.997 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.498 ' O ' ' CD ' ' A' ' 33' ' ' LYS . . . -132.77 66.97 77.61 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 1.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 153.58 41.72 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.483 1.78 . . . . 1.0 110.991 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 5.8 mtp180 69.67 -59.91 0.49 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 1.0 110.317 179.987 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.525 ' HZ1' ' HA ' ' A' ' 18' ' ' CYS . 3.8 mtpt 67.15 166.42 0.23 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 1.0 109.335 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 3.9 tppt? -46.81 146.23 1.69 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 1.0 109.258 -179.982 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -45.99 172.7 0.02 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.444 1.09 . . . . 1.0 110.982 179.99 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.41 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 24.7 t -61.79 114.92 3.6 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.316 -0.994 . . . . 1.0 108.316 -179.988 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -91.05 14.27 14.48 Favored 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 107.972 -1.122 . . . . 1.0 107.972 -179.941 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.3 tptt -103.87 -44.01 5.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 1.0 109.34 179.956 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.463 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 9.4 p -108.05 -25.96 10.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.113 . . . . 1.0 108.297 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 93.3 15.92 48.99 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.513 1.133 . . . . 1.0 110.971 -179.993 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.75 124.75 43.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.447 0.733 . . . . 1.0 109.273 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -83.14 130.44 35.11 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 1.0 110.254 -179.971 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 139.13 -46.57 0.96 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.451 1.094 . . . . 1.0 111.05 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.473 ' CD2' ' HA ' ' A' ' 49' ' ' CYS . 39.9 p-80 -108.64 -179.45 3.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 1.0 109.605 179.954 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 5.1 pt20 -129.16 177.19 7.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 1.0 110.325 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.3 ttp -54.74 -50.04 69.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 1.0 110.996 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 14.1 ttmt -61.4 -18.81 60.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 1.0 109.303 179.955 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -122.23 35.37 4.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 1.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.473 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 47.5 t -81.59 109.21 15.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 1.0 108.283 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 17.0 p -74.05 -2.68 25.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 1.0 110.424 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . 0.495 ' OE2' ' CB ' ' A' ' 55' ' ' ASN . 0.0 OUTLIER -85.9 46.37 1.31 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.426 1.079 . . . . 1.0 110.325 -179.994 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 46.8 mtt-85 39.07 29.85 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 1.0 110.295 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . 0.443 ' N ' ' O ' ' A' ' 51' ' ' GLU . 0.0 OUTLIER 59.89 150.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.17 . . . . 1.0 110.269 -179.992 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 45.96 93.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 1.0 109.321 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . 0.495 ' CB ' ' OE2' ' A' ' 51' ' ' GLU . 2.9 p-10 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 1.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 57.3 ttm . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.496 0.189 . . . . 1.0 111.021 . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -164.58 -61.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 1.0 110.29 179.961 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.56 -33.56 74.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 1.0 109.322 179.963 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -133.23 139.71 11.18 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.47 1.106 . . . . 1.0 110.963 -179.956 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 3.2 m-80 -88.68 97.32 11.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 0.734 . . . . 1.0 109.305 -179.993 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -48.91 170.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.526 1.141 . . . . 1.0 111.037 179.996 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.416 ' O ' ' CG ' ' A' ' 8' ' ' ASN . 12.5 ttp-105 -132.14 86.3 2.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 1.0 110.292 -179.967 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . 0.416 ' CG ' ' O ' ' A' ' 7' ' ' ARG . 4.2 p-10 43.68 -166.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 1.0 109.267 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -154.08 91.9 1.48 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.491 1.12 . . . . 1.0 110.293 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.43 ' C ' ' N ' ' A' ' 12' ' ' THR . 3.4 ptp85 -83.94 168.5 15.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 1.0 110.337 179.971 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.487 ' O ' ' CG ' ' A' ' 11' ' ' LYS . 0.0 OUTLIER 40.02 31.18 0.08 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 1.0 109.293 179.993 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.43 ' N ' ' C ' ' A' ' 10' ' ' ARG . 1.0 OUTLIER -64.71 124.22 21.36 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 1.0 110.38 -180.0 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.416 HG13 ' O ' ' A' ' 11' ' ' LYS . 12.7 m -139.64 156.15 25.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 1.0 109.328 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -130.99 123.6 29.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 1.0 109.303 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.443 ' N ' ' O ' ' A' ' 23' ' ' HIS . 41.2 t -69.57 112.63 6.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 1.0 108.281 -179.975 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 14.7 t80 -86.35 14.85 5.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 1.0 111.015 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 35.2 t30 -104.97 -44.42 4.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 1.0 109.294 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 24.9 p -109.22 -34.09 6.67 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.532 1.145 . . . . 1.0 108.356 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 98.75 26.41 9.11 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.497 1.123 . . . . 1.0 111.01 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.96 132.99 50.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 0.771 . . . . 1.0 109.273 -179.968 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -80.01 127.72 32.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 1.0 110.297 -179.981 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 144.8 -41.47 1.08 Allowed Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.47 1.106 . . . . 1.0 111.046 -179.951 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.491 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 47.6 p-80 -129.33 169.79 14.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 0.746 . . . . 1.0 109.602 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 19.1 pt -99.0 164.19 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 1.0 109.324 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.68 -40.26 87.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 1.0 109.297 -179.976 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.5 -18.54 65.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.096 . . . . 1.0 109.266 180.0 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 13.3 t-20 -109.35 19.94 18.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 1.0 109.284 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.491 ' HA ' ' CD2' ' A' ' 23' ' ' HIS . 49.0 t -76.7 113.06 13.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 1.0 108.304 -179.981 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -77.19 0.34 22.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 1.0 110.284 -179.997 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -109.79 153.59 42.96 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.483 1.114 . . . . 1.0 109.232 -179.972 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -71.48 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.505 1.792 . . . . 1.0 111.006 179.98 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -113.74 -30.79 6.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.112 . . . . 1.0 110.246 -179.947 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 179.83 -71.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 1.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 178.29 146.47 0.14 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 1.0 109.314 -179.957 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.458 ' CA ' ' HA ' ' A' ' 42' ' ' GLU . . . 143.46 155.01 6.28 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.459 1.1 . . . . 1.0 110.946 179.95 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 32.7 t -61.91 113.05 2.57 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.265 -1.013 . . . . 1.0 108.265 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 10.0 t90 -91.08 14.19 14.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 1.0 108.019 179.972 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.53 -44.05 5.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 1.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 25.6 p -108.07 -24.42 11.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 1.0 108.306 179.997 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 98.27 -7.97 62.36 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.541 1.151 . . . . 1.0 110.995 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.673 ' HD2' HH21 ' A' ' 52' ' ' ARG . 0.9 OUTLIER -74.27 107.94 6.75 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 0.742 . . . . 1.0 109.286 -179.969 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . 0.458 ' HA ' ' CA ' ' A' ' 35' ' ' GLY . 0.2 OUTLIER -77.35 113.75 15.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 1.0 110.303 179.973 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 150.67 -27.47 1.05 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.516 1.135 . . . . 1.0 110.963 179.966 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . . . . . . . . . 7.1 p-80 -134.04 -173.54 3.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 0.737 . . . . 1.0 109.587 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -157.06 -172.29 3.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.1 . . . . 1.0 110.309 179.962 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . 0.409 ' HA ' ' CB ' ' A' ' 49' ' ' CYS . 0.0 OUTLIER -42.77 -39.3 2.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.132 . . . . 1.0 110.983 -179.988 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 46' ' ' MET . 0.0 OUTLIER -39.67 -48.41 2.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 1.0 109.335 179.987 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 50.0 m-20 -134.25 45.34 2.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 1.0 109.29 179.966 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.409 ' CB ' ' HA ' ' A' ' 46' ' ' MET . 48.3 t -89.63 109.09 20.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 1.0 108.257 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . 0.486 ' O ' ' CB ' ' A' ' 51' ' ' GLU . 9.0 t -78.15 1.39 21.46 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.508 1.13 . . . . 1.0 110.442 179.975 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . 0.486 ' CB ' ' O ' ' A' ' 50' ' ' THR . 2.5 tt0 84.99 -66.68 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.126 . . . . 1.0 110.287 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . 0.673 HH21 ' HD2' ' A' ' 41' ' ' LYS . 0.8 OUTLIER 60.03 91.71 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 1.0 110.329 -179.972 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 20.3 tp60 -161.4 70.21 0.35 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 1.0 110.298 -179.991 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -59.3 -61.12 2.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 1.0 109.362 179.962 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 1.0 109.298 179.97 . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.0 tmt? . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.506 0.193 . . . . 1.0 111.014 . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -176.07 164.46 2.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 1.0 110.294 -179.988 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.25 63.76 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 1.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 164.56 59.97 0.02 OUTLIER Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.466 1.104 . . . . 1.0 110.976 179.995 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.539 ' O ' ' CG ' ' A' ' 6' ' ' PHE . 15.7 m120 -53.51 107.34 0.24 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 0.765 . . . . 1.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.539 ' CG ' ' O ' ' A' ' 5' ' ' ASN . 27.0 m-85 -168.56 -49.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 1.0 111.0 -180.0 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.78 96.31 0.06 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 1.0 110.329 -179.993 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 4.5 p-10 40.59 89.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 1.0 109.323 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 33.3 mt-30 -80.41 -55.81 4.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 1.0 110.262 -179.958 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.01 -62.47 1.39 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 1.0 110.299 -179.989 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 5.0 ptmm? -100.67 111.4 23.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 1.0 109.286 -179.983 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 31.7 m -119.35 -68.65 0.9 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 1.0 110.379 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 12.5 m -142.67 155.01 17.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 1.0 109.276 -179.964 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.9 131.47 56.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 1.0 109.311 179.936 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 51.3 t -84.16 113.96 21.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 1.0 108.279 179.977 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.45 6.75 28.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 1.0 110.958 -179.999 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -94.59 -42.74 8.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 1.0 109.287 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 14.9 p -107.83 -40.08 5.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 1.0 108.286 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 103.38 25.07 7.55 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.469 1.106 . . . . 1.0 111.041 -179.948 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -116.15 142.67 46.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 1.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.4 pm0 -87.21 146.83 25.83 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.531 1.144 . . . . 1.0 110.269 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 125.0 -0.21 8.3 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.434 1.084 . . . . 1.0 111.004 -180.0 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 33.6 p-80 -168.07 -175.57 2.69 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 0.788 . . . . 1.0 109.605 -179.942 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 3.5 pt -120.33 164.25 16.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 1.0 109.257 -179.981 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -56.8 -38.47 72.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.448 1.092 . . . . 1.0 109.29 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.56 -28.38 68.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.12 . . . . 1.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 12.2 t-20 -95.55 15.66 19.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 1.0 109.306 -179.975 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.8 t -86.92 120.76 28.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 1.0 108.313 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 1.6 tpm_? -91.11 3.05 55.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 1.0 110.272 -179.956 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -70.21 153.56 95.17 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 1.0 109.309 179.984 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . 0.432 ' O ' ' N ' ' A' ' 33' ' ' LYS . 18.4 Cg_endo -74.96 55.94 4.08 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.49 1.784 . . . . 1.0 111.028 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.04 -69.86 0.12 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 1.0 110.324 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.432 ' N ' ' O ' ' A' ' 31' ' ' PRO . 20.1 tptt 67.5 152.81 0.08 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.565 1.165 . . . . 1.0 109.289 179.954 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 1.3 mmtt 68.54 165.78 0.25 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.414 1.071 . . . . 1.0 109.302 179.998 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 90.1 117.08 1.77 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.507 1.13 . . . . 1.0 111.022 179.999 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 30.4 t -74.89 115.58 14.65 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.287 -1.005 . . . . 1.0 108.287 179.982 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -91.08 14.36 14.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 1.0 107.966 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.49 -44.28 4.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 1.0 109.307 179.986 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.531 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 10.8 p -108.13 -23.75 11.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 1.0 108.314 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 89.74 11.46 63.75 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.541 1.151 . . . . 1.0 111.017 -179.98 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.401 ' HB3' ' CE1' ' A' ' 44' ' ' HIS . 0.0 OUTLIER -81.19 116.99 21.35 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.503 0.766 . . . . 1.0 109.312 -179.973 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 1.6 pt-20 -80.51 80.48 6.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 1.0 110.317 179.999 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -175.2 -67.77 0.05 OUTLIER Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.554 1.159 . . . . 1.0 110.984 -179.969 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.531 ' CE1' ' SG ' ' A' ' 39' ' ' CYS . 34.7 p-80 -86.14 160.85 19.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 0.734 . . . . 1.0 109.603 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 25.8 mt-30 -112.38 -174.25 2.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 1.0 110.259 -179.976 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.04 -37.34 82.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 1.0 110.998 179.96 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 1.4 tmtm? -65.59 -19.74 66.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 1.0 109.307 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -120.71 14.87 11.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 1.0 109.298 179.965 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 42.1 t -87.3 108.24 18.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 1.0 108.297 179.975 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 9.8 t -78.29 -0.3 28.23 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.546 1.154 . . . . 1.0 110.436 179.949 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -65.92 -59.7 3.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 1.0 110.323 179.963 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 2.9 tpm_? -67.11 90.95 0.21 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 1.0 110.281 -179.999 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 5.0 mt-30 -161.69 116.38 1.98 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.156 . . . . 1.0 110.267 -179.992 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 64.01 152.44 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 1.0 109.302 179.973 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 12.6 p-10 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.437 1.086 . . . . 1.0 109.344 179.972 . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.498 0.189 . . . . 1.0 111.026 . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -39.09 -59.24 1.03 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 1.0 110.309 -179.966 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.6 168.91 3.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 1.0 109.283 179.977 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.99 -137.75 0.01 OUTLIER Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.522 1.139 . . . . 1.0 111.018 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.441 ' O ' ' N ' ' A' ' 7' ' ' ARG . 20.1 m-20 -175.44 100.88 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 0.78 . . . . 1.0 109.304 179.987 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 14.0 m-85 56.08 -85.94 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 1.0 110.993 -179.979 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.441 ' N ' ' O ' ' A' ' 5' ' ' ASN . 0.0 OUTLIER -82.26 123.56 29.15 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 1.0 110.299 179.99 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 1.6 p30 177.76 143.09 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 1.0 109.302 179.965 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.402 ' O ' ' N ' ' A' ' 11' ' ' LYS . 5.4 pm0 -178.96 149.41 0.43 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.527 1.142 . . . . 1.0 110.278 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 4.4 mmt180 68.43 -65.15 0.28 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.154 . . . . 1.0 110.295 -179.966 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.402 ' N ' ' O ' ' A' ' 9' ' ' GLN . 11.7 mtmm 66.45 144.64 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 1.0 109.257 -179.995 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 35.4 m -77.77 -3.19 40.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.532 1.145 . . . . 1.0 110.367 -179.98 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.551 HG21 HG23 ' A' ' 24' ' ' ILE . 27.7 m -44.32 159.11 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 1.0 109.293 -179.993 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.7 132.72 54.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 1.0 109.331 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 53.8 t -76.43 116.02 16.72 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.489 1.118 . . . . 1.0 108.294 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 7.4 t80 -85.73 13.82 6.67 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 1.0 110.986 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . 0.437 ' OD1' ' CA ' ' A' ' 40' ' ' GLY . 53.8 t30 -106.64 -48.7 3.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 1.0 109.28 -179.969 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 17.4 p -102.58 -32.14 10.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 1.0 108.296 -179.984 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 100.31 -4.2 56.92 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.506 1.129 . . . . 1.0 111.002 -179.988 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 66.0 mmtt -78.64 142.04 37.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 0.783 . . . . 1.0 109.362 179.975 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -93.81 138.34 32.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 1.0 110.257 -179.968 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 133.16 -12.51 5.0 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.484 1.115 . . . . 1.0 111.007 179.977 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 52.1 p-80 -151.86 164.77 36.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.417 0.716 . . . . 1.0 109.585 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.551 HG23 HG21 ' A' ' 13' ' ' VAL . 20.5 pt -97.08 161.52 2.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 1.0 109.315 -179.968 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.43 -38.18 86.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.14 . . . . 1.0 109.335 -179.97 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -66.87 -18.67 65.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 1.0 109.233 179.993 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 15.0 t-20 -111.07 19.23 18.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 1.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.613 ' SG ' ' HB2' ' A' ' 30' ' ' ALA . 45.5 t -74.65 117.27 16.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 1.0 108.261 -179.992 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . 0.408 ' O ' ' N ' ' A' ' 31' ' ' PRO . 79.4 mtp180 -79.34 1.52 24.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 1.0 110.277 179.99 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.613 ' HB2' ' SG ' ' A' ' 28' ' ' CYS . . . -39.48 99.87 0.2 Allowed Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 1.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . 0.408 ' N ' ' O ' ' A' ' 29' ' ' ARG . 18.3 Cg_endo -74.97 59.19 5.11 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.511 1.795 . . . . 1.0 110.989 179.998 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.4 ttt180 39.02 90.95 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 1.0 110.297 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.452 ' CD ' ' HD3' ' A' ' 34' ' ' LYS . 0.0 OUTLIER -152.37 -46.59 0.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 1.0 109.309 179.981 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.467 ' CG ' ' HB3' ' A' ' 42' ' ' GLU . 1.7 mppt? -50.4 -90.76 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 1.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.403 ' N ' ' HA ' ' A' ' 42' ' ' GLU . . . -168.39 -124.35 0.72 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.48 1.113 . . . . 1.0 111.035 179.957 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.585 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 44.9 t -43.16 119.3 1.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.312 -0.995 . . . . 1.0 108.312 179.964 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 4.4 t90 -90.81 13.74 15.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 1.0 107.989 -179.985 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.416 ' HG2' ' NE ' ' A' ' 52' ' ' ARG . 1.5 tptm -105.59 -45.31 4.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 1.0 109.263 -179.969 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.446 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 16.6 p -108.25 -26.29 10.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 1.0 108.289 -179.978 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.437 ' CA ' ' OD1' ' A' ' 17' ' ' ASN . . . 93.39 20.24 33.0 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.517 1.136 . . . . 1.0 110.982 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -81.54 109.18 15.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 0.769 . . . . 1.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . 0.483 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 2.7 pt-20 -71.06 68.16 0.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 1.0 110.312 179.983 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -171.72 -71.28 0.04 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.468 1.105 . . . . 1.0 111.015 179.97 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.585 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 1.7 p-80 -81.85 165.81 20.5 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 0.755 . . . . 1.0 109.634 179.98 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.446 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.0 OUTLIER -117.44 171.08 8.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 1.0 110.301 -179.992 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 1.3 mtp -55.83 -52.27 64.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 1.0 110.969 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -59.12 -18.52 36.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 1.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -129.45 39.28 3.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 1.0 109.307 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.566 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 40.9 t -78.7 106.93 11.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 1.0 108.307 179.99 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 9.3 t -91.14 10.12 28.23 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.517 1.136 . . . . 1.0 110.427 179.973 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -171.79 115.71 0.37 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 1.0 110.318 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . 0.482 ' CG ' ' SG ' ' A' ' 49' ' ' CYS . 0.2 OUTLIER -152.36 -55.52 0.13 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 1.0 110.328 179.987 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER 60.81 170.69 0.1 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 1.0 110.258 179.959 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 61.18 169.59 0.1 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 1.0 109.302 179.994 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 14.3 p30 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.123 . . . . 1.0 109.282 179.987 . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.488 ' O ' ' CG ' ' A' ' 2' ' ' GLN . 43.2 mmm . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.55 0.214 . . . . 1.0 111.026 . . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.488 ' CG ' ' O ' ' A' ' 1' ' ' MET . 14.0 pt20 47.71 -174.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 1.0 110.314 179.986 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 39.2 mtmt 67.16 -72.15 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 1.0 109.365 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.45 ' N ' ' O ' ' A' ' 2' ' ' GLN . . . 63.49 -175.59 9.18 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.517 1.136 . . . . 1.0 111.016 179.981 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 3.5 p30 -177.3 157.27 1.31 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 0.75 . . . . 1.0 109.354 -179.965 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 27.4 p90 -100.31 170.67 8.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 1.0 111.027 179.989 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.409 HH21 ' CA ' ' A' ' 22' ' ' GLY . 3.5 ttt180 63.31 110.31 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 1.0 110.323 -179.954 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -73.74 -56.12 5.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 1.0 109.325 179.971 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 69.1 tp60 -178.24 83.57 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 1.0 110.3 179.975 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 61.82 131.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.1 . . . . 1.0 110.288 179.949 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.8 ttmm 55.98 88.4 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 1.0 109.323 -179.969 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 20.1 m -125.14 -52.37 1.64 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.537 1.148 . . . . 1.0 110.368 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.529 HG21 ' CG2' ' A' ' 24' ' ' ILE . 0.1 OUTLIER -132.13 162.55 39.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 1.0 109.28 -179.996 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -116.75 117.7 30.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 1.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 44.8 t -61.46 114.9 3.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 1.0 108.309 -179.995 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . 0.552 ' CD1' ' HE2' ' A' ' 47' ' ' LYS . 13.1 m-85 -84.71 11.56 8.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.559 1.162 . . . . 1.0 110.985 -179.959 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 51.9 t30 -101.03 -47.04 4.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 1.0 109.325 179.966 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 13.5 p -104.28 -37.33 7.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 1.0 108.334 179.984 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 100.49 23.99 9.8 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.468 1.105 . . . . 1.0 111.023 -179.993 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.44 138.91 40.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 0.763 . . . . 1.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 pt-20 -88.5 127.58 35.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.13 . . . . 1.0 110.294 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.409 ' CA ' HH21 ' A' ' 7' ' ' ARG . . . 140.81 -25.06 2.58 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.528 1.143 . . . . 1.0 111.026 -179.965 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 44.2 p-80 -142.58 167.14 22.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 0.777 . . . . 1.0 109.614 179.973 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.529 ' CG2' HG21 ' A' ' 13' ' ' VAL . 15.0 pt -105.55 167.69 2.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 1.0 109.326 -179.988 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.07 -38.4 82.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 1.0 109.249 -179.933 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.07 -19.56 64.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.499 1.124 . . . . 1.0 109.278 -179.984 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 2.0 t-20 -112.84 26.89 10.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 1.0 109.279 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.433 ' O ' ' CB ' ' A' ' 29' ' ' ARG . 10.3 t -88.78 -156.97 0.41 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 1.0 108.316 179.99 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . 0.433 ' CB ' ' O ' ' A' ' 28' ' ' CYS . 0.0 OUTLIER 162.82 -28.32 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.122 . . . . 1.0 110.328 179.998 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -120.55 87.96 42.18 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 109.284 179.987 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 178.58 7.08 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.491 1.785 . . . . 1.0 111.033 179.989 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.455 ' CZ ' ' HG2' ' A' ' 45' ' ' GLN . 0.0 OUTLIER -64.77 167.84 6.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 1.0 110.332 -179.993 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -149.82 47.86 0.93 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 1.0 109.244 -179.953 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.558 ' HE3' ' CE3' ' A' ' 37' ' ' TRP . 2.3 pttp 177.02 -44.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.122 . . . . 1.0 109.264 179.99 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 144.76 -139.46 8.49 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.528 1.142 . . . . 1.0 110.962 -179.964 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 35.0 t -67.53 116.67 8.52 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.268 -1.012 . . . . 1.0 108.268 -179.992 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.558 ' CE3' ' HE3' ' A' ' 34' ' ' LYS . 2.0 t90 -91.12 14.29 14.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 1.0 108.009 179.976 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.417 ' HE2' ' CG ' ' A' ' 46' ' ' MET . 1.8 tppt? -105.55 -44.84 4.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 1.0 109.293 -179.982 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 14.9 p -108.25 -22.65 12.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 1.0 108.296 -179.968 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.8 -5.63 79.48 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.474 1.109 . . . . 1.0 111.014 -179.992 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.19 135.96 36.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 0.751 . . . . 1.0 109.291 -179.964 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 12.1 pt-20 -97.01 135.68 38.67 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.518 1.136 . . . . 1.0 110.306 179.991 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 137.9 -41.91 1.33 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.516 1.135 . . . . 1.0 111.003 -179.991 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . . . . . . . . . 4.9 p-80 -111.88 178.13 4.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.763 . . . . 1.0 109.603 179.991 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.455 ' HG2' ' CZ ' ' A' ' 32' ' ' ARG . 34.4 mt-30 -125.25 175.42 7.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 1.0 110.323 179.963 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . 0.417 ' CG ' ' HE2' ' A' ' 38' ' ' LYS . 0.9 OUTLIER -59.58 -40.83 88.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 1.0 110.998 179.98 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . 0.552 ' HE2' ' CD1' ' A' ' 16' ' ' PHE . 5.6 ttmm -66.78 -18.66 65.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 1.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -118.73 15.11 13.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 1.0 109.3 179.966 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.496 ' SG ' ' CG ' ' A' ' 51' ' ' GLU . 45.3 t -80.9 108.91 14.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 1.0 108.31 179.976 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 14.6 t -92.3 8.44 38.29 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 1.0 110.393 179.979 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . 0.496 ' CG ' ' SG ' ' A' ' 49' ' ' CYS . 1.6 pp20? -54.76 -21.84 12.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 1.0 110.291 179.979 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . 0.415 ' HG3' ' N ' ' A' ' 53' ' ' GLN . 0.1 OUTLIER -48.39 -32.47 7.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 1.0 110.31 -179.987 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . 0.415 ' N ' ' HG3' ' A' ' 52' ' ' ARG . 5.1 mt-30 -171.41 -63.39 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 1.0 110.319 -179.97 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -177.95 165.3 1.96 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 1.0 109.266 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 16.8 p30 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 1.0 109.299 179.992 . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 026 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.518 0.199 . . . . 1.0 111.018 . . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -54.48 -60.98 2.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 1.0 110.27 -179.997 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.6 tttp -67.86 149.6 49.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 1.0 109.343 179.968 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -40.53 -74.6 0.14 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.507 1.129 . . . . 1.0 110.99 -179.957 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -178.03 113.76 0.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 0.755 . . . . 1.0 109.313 -179.961 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -166.88 168.88 13.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 1.0 110.946 -179.984 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.31 -45.05 24.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.447 1.092 . . . . 1.0 110.302 179.967 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER 67.66 104.36 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 1.0 109.293 179.977 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.83 -34.12 0.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 1.0 110.295 179.992 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 61.65 133.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 1.0 110.285 -179.967 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 74.28 123.85 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 1.0 109.33 -179.998 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.691 HG22 HG22 ' A' ' 13' ' ' VAL . 50.8 m -75.51 -96.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 1.0 110.414 179.969 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.691 HG22 HG22 ' A' ' 12' ' ' THR . 35.8 m -156.35 -168.56 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 1.0 109.303 -179.999 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 2.0 pttm -93.11 128.69 39.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.46 1.1 . . . . 1.0 109.285 -179.987 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 42.8 t -82.09 114.62 20.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 1.0 108.311 179.996 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 69.1 m-85 -82.71 8.83 11.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.107 . . . . 1.0 110.986 179.998 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . 0.442 ' HB2' ' CB ' ' A' ' 25' ' ' ALA . 10.3 t30 -95.93 -55.41 2.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 1.0 109.3 180.0 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 10.6 p -97.86 -32.73 11.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 1.0 108.292 -179.99 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.21 2.59 51.27 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.514 1.134 . . . . 1.0 110.971 179.929 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.5 mttp -92.85 153.73 18.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 0.768 . . . . 1.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.9 pt-20 -99.52 147.52 25.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 1.0 110.328 179.992 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 118.96 8.91 9.27 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.484 1.115 . . . . 1.0 110.999 -179.994 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 43.3 p-80 -175.45 170.65 2.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 0.794 . . . . 1.0 109.619 -179.952 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.632 HG22 ' CG2' ' A' ' 13' ' ' VAL . 28.1 pt -111.67 165.42 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 1.0 109.307 -179.978 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.442 ' CB ' ' HB2' ' A' ' 17' ' ' ASN . . . -58.05 -39.57 78.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 1.0 109.303 180.0 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.29 -19.41 65.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 1.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -115.29 27.62 9.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 1.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.418 ' SG ' ' HB3' ' A' ' 30' ' ' ALA . 12.1 t -82.27 115.79 21.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 1.0 108.289 -179.971 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 26.1 ttt85 -79.58 1.71 24.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.147 . . . . 1.0 110.313 179.996 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.418 ' HB3' ' SG ' ' A' ' 28' ' ' CYS . . . -71.39 153.64 93.86 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 1.0 109.292 179.994 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -179.82 5.36 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.48 1.779 . . . . 1.0 111.006 179.995 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.26 58.62 1.29 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 1.0 110.257 -179.979 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.8 ttpm? -63.49 129.24 39.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 1.0 109.306 179.99 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 10.1 mttt -158.05 -73.89 0.09 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 1.0 109.313 179.986 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -155.99 155.04 26.0 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.558 1.161 . . . . 1.0 110.998 179.967 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.405 ' N ' ' O ' ' A' ' 44' ' ' HIS . 26.6 t -56.29 115.16 2.31 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.278 -1.008 . . . . 1.0 108.278 -179.974 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -90.95 14.09 14.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 1.0 108.014 179.988 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.77 -44.03 5.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 1.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 9.0 p -108.1 -26.63 10.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 1.0 108.281 -179.991 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 95.96 15.42 42.33 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.502 1.126 . . . . 1.0 111.021 -179.936 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.8 mmtm -73.58 124.26 25.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 0.787 . . . . 1.0 109.308 -179.957 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -83.61 55.05 3.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 1.0 110.249 -179.953 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -156.71 -75.99 0.02 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.5 1.125 . . . . 1.0 110.992 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.405 ' O ' ' N ' ' A' ' 36' ' ' CYS . 16.7 p-80 -78.66 166.55 22.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 0.767 . . . . 1.0 109.585 -179.959 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.443 ' O ' ' N ' ' A' ' 49' ' ' CYS . 5.7 pt20 -118.2 177.37 4.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 1.0 110.341 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 2.9 mtp -56.87 -42.87 80.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 1.0 111.012 179.991 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 10.8 ttpt -67.23 -19.64 65.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 1.0 109.339 179.981 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.05 15.83 17.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 1.0 109.271 -179.953 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.443 ' N ' ' O ' ' A' ' 45' ' ' GLN . 48.0 t -85.66 107.32 17.49 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 1.0 108.275 -179.98 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . 0.454 ' O ' ' CB ' ' A' ' 51' ' ' GLU . 43.5 p -69.49 -8.16 44.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 1.0 110.419 179.958 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . 0.454 ' CB ' ' O ' ' A' ' 50' ' ' THR . 1.7 mt-10 164.51 -83.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.14 . . . . 1.0 110.281 179.961 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . 0.424 ' O ' ' N ' ' A' ' 54' ' ' ALA . 0.1 OUTLIER -159.25 -169.49 2.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 1.0 110.263 -179.969 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . 0.404 ' HG2' ' NH1' ' A' ' 52' ' ' ARG . 0.0 OUTLIER -68.98 63.2 0.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 1.0 110.244 -179.979 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . 0.424 ' N ' ' O ' ' A' ' 52' ' ' ARG . . . -164.6 159.8 19.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 1.0 109.28 -179.998 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 65.4 m-80 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.443 1.09 . . . . 1.0 109.342 -179.983 . . . . . . . . 0 0 . 1 . 026 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 026 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 027 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.469 0.176 . . . . 1.0 111.012 . . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 56.94 162.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 1.0 110.285 -180.0 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -73.99 176.57 6.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 1.0 109.278 179.987 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -52.22 123.99 23.56 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.448 1.092 . . . . 1.0 110.988 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.425 ' O ' ' N ' ' A' ' 7' ' ' ARG . 3.7 p30 -115.91 95.19 5.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 0.758 . . . . 1.0 109.261 -179.977 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 3.5 t80 68.52 -61.69 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.127 . . . . 1.0 111.003 179.989 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.425 ' N ' ' O ' ' A' ' 5' ' ' ASN . 0.0 OUTLIER -139.09 164.8 28.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 1.0 110.296 -179.975 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -154.14 -53.07 0.1 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.095 . . . . 1.0 109.31 179.985 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 19.9 mm100 64.41 137.53 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.486 1.116 . . . . 1.0 110.3 179.968 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 1.8 tmt_? -60.67 -63.36 1.32 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 1.0 110.297 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 2.7 mtmp? -150.51 -54.56 0.15 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 1.0 109.312 179.958 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 2.5 m -64.59 93.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.112 . . . . 1.0 110.44 179.969 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 17.2 m -63.78 171.39 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 1.0 109.327 179.993 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 6.1 pttp -128.71 136.02 50.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.127 . . . . 1.0 109.308 -179.993 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 54.0 t -85.46 113.12 21.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 1.0 108.31 179.994 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.44 9.58 17.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.133 . . . . 1.0 111.014 -179.997 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 1.4 t30 -98.77 -41.87 7.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.097 . . . . 1.0 109.305 179.991 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 21.2 p -108.93 -39.55 5.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.133 . . . . 1.0 108.285 -179.987 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 102.95 26.8 6.9 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.523 1.139 . . . . 1.0 111.032 -179.953 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -114.06 139.28 49.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 0.767 . . . . 1.0 109.283 -179.992 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.7 pt-20 -83.79 144.36 29.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 1.0 110.311 -179.983 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 121.72 3.99 9.85 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.526 1.141 . . . . 1.0 110.998 179.952 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 30.9 p-80 -174.48 174.02 2.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 0.746 . . . . 1.0 109.573 179.988 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 29.8 pt -113.39 168.92 5.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 1.0 109.275 179.994 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.63 -33.95 74.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 1.0 109.33 179.958 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 7.9 tptm -68.12 -19.31 64.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.581 1.176 . . . . 1.0 109.314 179.986 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -107.6 15.8 24.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 1.0 109.322 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 10.2 t -88.88 116.16 26.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 1.0 108.283 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 8.3 ptm180 -82.15 2.11 33.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 1.0 110.307 179.958 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -126.96 91.38 47.13 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 1.0 109.335 -179.994 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -60.03 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.481 1.779 . . . . 1.0 111.016 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 47.4 mtp85 51.53 85.81 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.565 1.165 . . . . 1.0 110.336 -179.986 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -171.51 72.48 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 1.0 109.309 -179.956 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 2.7 ptmm? -53.83 170.88 0.11 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 1.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 117.23 -176.53 16.23 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.46 1.1 . . . . 1.0 111.027 -179.993 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.561 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 25.1 t -80.44 114.77 19.57 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 108.326 -0.99 . . . . 1.0 108.326 179.983 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -91.09 14.28 14.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 1.0 108.022 -179.991 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.4 ' NZ ' ' SG ' ' A' ' 49' ' ' CYS . 16.8 ttpt -104.28 -44.02 5.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.12 . . . . 1.0 109.328 179.978 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 13.0 p -108.06 -24.78 11.43 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 1.0 108.306 179.947 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 98.84 -9.95 62.13 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.528 1.143 . . . . 1.0 110.993 -179.989 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -61.3 107.11 0.71 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 0.752 . . . . 1.0 109.266 -179.975 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -79.58 86.77 5.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 1.0 110.276 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 178.57 -57.21 0.09 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.565 1.166 . . . . 1.0 110.994 -179.99 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.561 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 4.3 p-80 -90.25 158.78 17.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 0.747 . . . . 1.0 109.65 179.977 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.417 ' O ' ' N ' ' A' ' 49' ' ' CYS . 4.2 mt-30 -103.3 170.9 7.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 1.0 110.266 -179.967 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . 0.446 ' SD ' ' N ' ' A' ' 47' ' ' LYS . 0.0 OUTLIER -58.11 -40.99 82.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 1.0 110.978 -179.978 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . 0.446 ' N ' ' SD ' ' A' ' 46' ' ' MET . 4.3 tmtm? -67.1 -19.98 65.72 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 1.0 109.294 -179.984 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.55 15.24 16.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 1.0 109.287 -179.98 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.43 ' SG ' ' N ' ' A' ' 50' ' ' THR . 37.0 t -74.49 -103.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.441 1.088 . . . . 1.0 108.309 -179.996 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . 0.43 ' N ' ' SG ' ' A' ' 49' ' ' CYS . 2.9 m 71.49 4.02 4.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 1.0 110.364 179.994 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -115.74 65.47 0.7 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.125 . . . . 1.0 110.327 179.988 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . 0.404 ' O ' ' N ' ' A' ' 54' ' ' ALA . 1.2 ptt180 -64.68 -32.65 74.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 1.0 110.306 -179.983 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . 0.608 ' O ' ' HB3' ' A' ' 54' ' ' ALA . 4.1 tp-100 69.23 -63.66 0.36 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 1.0 110.319 -179.989 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . 0.608 ' HB3' ' O ' ' A' ' 53' ' ' GLN . . . 78.23 -65.55 0.24 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.107 . . . . 1.0 109.344 180.0 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 53.0 p-10 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 1.0 109.294 179.997 . . . . . . . . 0 0 . 1 . 027 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 027 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 028 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.575 0.226 . . . . 1.0 111.019 . . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.2 pt20 -50.94 -39.36 54.64 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.448 1.093 . . . . 1.0 110.313 -179.986 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 13.5 mtpt 66.4 75.56 0.33 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 1.0 109.288 179.96 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -161.03 -165.94 18.77 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.525 1.14 . . . . 1.0 110.961 -179.981 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 10.3 t30 62.72 132.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 0.775 . . . . 1.0 109.331 -179.997 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 37.1 t80 -150.1 95.79 2.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 1.0 110.975 -179.975 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 2.2 tpt180 71.52 -59.85 0.54 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 1.128 . . . . 1.0 110.262 179.965 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 79.4 m-20 -61.3 110.62 1.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.147 . . . . 1.0 109.312 -179.97 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -167.27 -42.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.103 . . . . 1.0 110.269 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.462 ' O ' ' CG ' ' A' ' 11' ' ' LYS . 0.0 OUTLIER 170.58 -38.98 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.15 . . . . 1.0 110.293 179.996 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.462 ' CG ' ' O ' ' A' ' 10' ' ' ARG . 7.2 ptpp? 49.83 -177.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 1.0 109.299 -179.992 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.48 HG23 ' N ' ' A' ' 13' ' ' VAL . 13.4 t 38.81 -150.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 1.0 110.404 179.994 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.685 HG21 HG23 ' A' ' 24' ' ' ILE . 24.6 m -123.7 160.02 27.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.135 . . . . 1.0 109.278 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . 0.446 ' HE2' ' CZ ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -130.73 130.3 43.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.546 1.154 . . . . 1.0 109.266 -179.947 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 23' ' ' HIS . 45.4 t -69.04 111.26 4.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.1 . . . . 1.0 108.287 179.981 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -86.44 7.74 24.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 1.0 110.973 -179.996 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 51.8 t30 -95.87 -44.87 7.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.433 1.083 . . . . 1.0 109.328 179.955 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 23.5 p -106.28 -37.7 6.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 1.0 108.262 -179.982 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 111.42 -5.67 28.26 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.477 1.111 . . . . 1.0 111.017 -179.963 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -72.48 131.31 42.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 0.766 . . . . 1.0 109.299 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 17.2 pt-20 -87.0 131.58 34.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 1.0 110.308 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 138.53 -46.09 1.0 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.521 1.138 . . . . 1.0 110.992 -179.983 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.429 ' O ' ' N ' ' A' ' 15' ' ' CYS . 45.8 p-80 -117.02 164.26 14.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.445 0.732 . . . . 1.0 109.586 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.685 HG23 HG21 ' A' ' 13' ' ' VAL . 30.5 pt -98.15 165.04 2.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 1.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.35 -40.76 83.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 1.0 109.308 179.99 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.403 ' NZ ' ' OD1' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -64.89 -19.06 65.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.473 1.108 . . . . 1.0 109.277 -179.994 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.403 ' OD1' ' NZ ' ' A' ' 26' ' ' LYS . 24.6 m-20 -109.72 15.86 22.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 1.0 109.279 -179.99 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.445 ' SG ' ' HB2' ' A' ' 30' ' ' ALA . 27.7 t -70.72 112.96 7.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.154 . . . . 1.0 108.342 179.948 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . 0.405 ' O ' ' N ' ' A' ' 31' ' ' PRO . 5.9 mtp180 -81.43 0.08 39.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 1.0 110.309 -179.976 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.445 ' HB2' ' SG ' ' A' ' 28' ' ' CYS . . . -39.6 99.95 0.2 Allowed Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 1.0 109.268 -179.983 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . 0.405 ' N ' ' O ' ' A' ' 29' ' ' ARG . 18.4 Cg_endo -74.97 -49.98 0.14 Allowed 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.489 1.784 . . . . 1.0 111.017 179.974 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -140.53 163.15 33.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 1.0 110.292 -179.99 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.93 -59.78 1.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 1.0 109.323 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -40.49 118.28 0.92 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.457 1.098 . . . . 1.0 109.331 179.979 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 124.51 118.28 2.32 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.52 1.137 . . . . 1.0 111.046 -179.977 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.556 ' HB2' ' CD2' ' A' ' 44' ' ' HIS . 29.2 t -53.28 116.11 2.25 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 108.289 -1.004 . . . . 1.0 108.289 -179.966 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 10.8 m95 -90.92 14.1 14.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 1.0 107.977 -179.997 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.32 -44.02 5.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 1.0 109.29 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 6.0 p -108.21 -26.13 10.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 1.0 108.276 -179.997 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 93.35 10.15 59.69 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.497 1.123 . . . . 1.0 111.028 -179.999 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 4.9 tmtp? -83.85 136.94 33.92 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 0.76 . . . . 1.0 109.279 -179.986 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . 0.441 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 7.2 pt-20 -90.21 111.26 22.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 1.143 . . . . 1.0 110.283 -179.987 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 155.07 -55.52 0.41 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.535 1.147 . . . . 1.0 110.967 179.993 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.556 ' CD2' ' HB2' ' A' ' 36' ' ' CYS . 17.4 p-80 -105.74 169.7 8.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 0.758 . . . . 1.0 109.606 -179.985 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 7.7 pt20 -118.74 177.23 4.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 1.0 110.333 179.987 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -54.21 -51.99 62.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 1.0 111.012 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 25.9 tptt -59.43 -19.86 50.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 1.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -122.63 38.49 4.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 1.0 109.323 179.992 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.552 ' HA ' ' CD2' ' A' ' 44' ' ' HIS . 53.8 t -82.07 109.5 16.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.459 1.1 . . . . 1.0 108.301 -179.989 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 8.6 t -86.32 3.47 43.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 1.0 110.392 -179.984 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER 178.31 127.62 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.153 . . . . 1.0 110.292 -179.994 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . 0.482 ' CZ ' ' NE2' ' A' ' 53' ' ' GLN . 19.6 ttt85 -99.6 97.85 8.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 1.0 110.313 179.977 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . 0.482 ' NE2' ' CZ ' ' A' ' 52' ' ' ARG . 1.8 pt20 38.51 -97.22 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.464 1.102 . . . . 1.0 110.314 -179.989 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . 0.438 ' N ' ' O ' ' A' ' 52' ' ' ARG . . . 68.59 -68.43 0.18 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 1.106 . . . . 1.0 109.334 179.981 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . 0.404 ' N ' ' O ' ' A' ' 53' ' ' GLN . 2.5 p-10 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.452 1.095 . . . . 1.0 109.289 -179.994 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 028 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 029 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.55 0.214 . . . . 1.0 111.043 . . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -173.15 57.79 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 1.0 110.323 -179.986 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.57 167.63 6.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 1.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -50.67 179.74 0.03 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.542 1.151 . . . . 1.0 111.024 -179.987 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 2.1 p30 -169.34 -51.59 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 0.77 . . . . 1.0 109.31 -179.999 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -165.25 163.91 20.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 1.0 111.023 179.984 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.638 HH21 ' HA ' ' A' ' 10' ' ' ARG . 0.5 OUTLIER 40.38 -161.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 1.0 110.271 -179.989 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . 0.401 ' N ' ' HG3' ' A' ' 7' ' ' ARG . 26.7 m-20 -170.24 -58.94 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 1.0 109.345 -179.952 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.502 ' HB3' HG12 ' A' ' 13' ' ' VAL . 60.7 tp60 -49.01 118.21 2.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 1.0 110.278 179.956 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.638 ' HA ' HH21 ' A' ' 7' ' ' ARG . 0.6 OUTLIER -56.03 -59.42 4.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.085 . . . . 1.0 110.301 179.988 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.89 176.16 9.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.105 . . . . 1.0 109.32 179.964 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 5.1 t -59.04 148.27 31.57 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 1.0 110.361 -179.968 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.714 HG21 HG23 ' A' ' 24' ' ' ILE . 6.2 m -103.8 165.25 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 1.0 109.237 -179.979 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.91 128.08 45.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 1.0 109.317 179.959 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 48.7 t -80.37 112.99 18.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 1.0 108.352 179.98 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -86.15 11.61 11.52 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.456 1.097 . . . . 1.0 111.009 179.997 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 50.5 t-20 -101.12 -40.7 7.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 1.0 109.31 179.994 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 21.0 p -110.62 -39.9 4.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 1.0 108.313 -179.984 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 103.76 25.78 7.08 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.533 1.146 . . . . 1.0 110.981 179.982 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.1 mtmm -106.94 135.44 48.5 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 0.777 . . . . 1.0 109.284 179.975 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -85.4 120.74 27.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 1.0 110.317 179.988 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 155.23 -55.62 0.41 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.479 1.112 . . . . 1.0 111.019 -179.983 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.496 ' CD2' ' HA ' ' A' ' 28' ' ' CYS . 47.3 p-80 -112.53 164.48 13.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 0.756 . . . . 1.0 109.645 179.967 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.714 HG23 HG21 ' A' ' 13' ' ' VAL . 18.8 pt -94.07 158.67 2.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 1.0 109.31 -179.987 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.51 -37.87 76.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 1.0 109.277 -179.973 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.8 ttpt -63.5 -18.89 64.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 1.0 109.272 -179.959 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -120.4 31.06 6.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 1.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.64 ' SG ' ' HB2' ' A' ' 30' ' ' ALA . 52.9 t -78.41 113.1 16.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.538 1.149 . . . . 1.0 108.339 179.972 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . . . . . . . . . 37.5 mtm180 -84.43 8.83 15.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 1.0 110.302 -180.0 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.64 ' HB2' ' SG ' ' A' ' 28' ' ' CYS . . . -40.49 153.6 0.21 Allowed Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 1.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -16.03 20.39 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.524 1.802 . . . . 1.0 110.984 -179.994 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -42.76 160.49 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.137 . . . . 1.0 110.308 179.986 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.5 mmmt -152.92 -165.27 2.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 1.0 109.285 179.985 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 2.7 mtpt 74.81 -63.27 0.43 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 1.0 109.26 179.985 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 79.85 -150.81 33.04 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.481 1.113 . . . . 1.0 111.007 -179.973 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 27.1 t -69.95 114.75 8.42 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.255 -1.017 . . . . 1.0 108.255 -179.974 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.5 OUTLIER -91.1 14.43 14.13 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 1.0 108.021 179.942 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.462 ' HZ1' ' HG3' ' A' ' 52' ' ' ARG . 1.2 tttp -104.78 -44.04 4.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 1.0 109.322 179.982 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.413 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 16.7 p -108.12 -24.11 11.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 1.0 108.297 179.994 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 94.57 -4.92 69.87 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.493 1.121 . . . . 1.0 111.0 179.983 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -86.01 139.81 30.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.554 0.796 . . . . 1.0 109.346 179.963 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 12.8 pt-20 -97.91 160.94 13.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 1.0 110.28 -179.975 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 100.44 -6.56 57.7 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.52 1.137 . . . . 1.0 110.986 179.967 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.43 ' CD2' ' N ' ' A' ' 45' ' ' GLN . 6.8 p-80 -151.64 -173.11 4.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 0.761 . . . . 1.0 109.603 179.993 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.45 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.2 OUTLIER -168.13 -170.77 1.37 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 1.0 110.285 -179.963 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . 0.403 ' O ' ' C ' ' A' ' 47' ' ' LYS . 2.5 ptt? -46.35 -42.84 15.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 1.0 111.018 179.952 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 46' ' ' MET . 1.9 tmtm? -40.27 -40.89 1.23 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 1.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -142.63 42.3 1.6 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 1.0 109.313 -179.967 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.45 ' N ' ' O ' ' A' ' 45' ' ' GLN . 45.4 t -80.78 108.61 14.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 1.0 108.305 179.99 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 9.0 t -71.45 -5.25 31.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 1.0 110.383 179.992 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -113.1 79.57 1.25 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 1.0 110.315 -179.986 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . 0.462 ' HG3' ' HZ1' ' A' ' 38' ' ' LYS . 1.4 ttm-85 -121.03 111.69 17.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 1.0 110.271 -179.991 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 14.1 mm100 -96.93 67.58 2.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 1.0 110.323 179.978 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -121.85 -61.17 1.53 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 1.0 109.268 -179.992 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.3 p-10 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 1.0 109.331 -179.961 . . . . . . . . 0 0 . 1 . 029 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 029 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 030 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.463 0.173 . . . . 1.0 111.013 . . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.07 170.74 1.49 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 1.0 110.281 179.99 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -61.34 -64.48 0.93 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 1.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -65.41 99.59 0.4 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.469 1.106 . . . . 1.0 111.012 179.981 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 1.8 t-20 -116.67 140.33 49.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 0.757 . . . . 1.0 109.315 179.968 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.7 p90 -153.25 45.95 0.66 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 1.0 111.003 -179.999 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -176.05 146.04 0.67 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 1.0 110.297 179.966 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 1.8 t-20 177.59 128.68 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 1.0 109.257 179.984 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 11.8 tp60 75.96 -56.51 0.59 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.545 1.153 . . . . 1.0 110.289 179.99 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -174.65 95.04 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 1.0 110.293 179.987 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.754 ' HG3' HG23 ' A' ' 12' ' ' THR . 0.0 OUTLIER 44.36 -167.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 1.0 109.275 179.995 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.754 HG23 ' HG3' ' A' ' 11' ' ' LYS . 18.9 p 46.15 -169.67 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.574 1.171 . . . . 1.0 110.397 -179.993 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 35.0 m -148.7 171.8 2.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 1.0 109.314 -179.978 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -138.25 142.22 39.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 1.0 109.298 179.968 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.444 ' N ' ' O ' ' A' ' 23' ' ' HIS . 50.4 t -84.01 112.45 20.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 1.0 108.319 179.978 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.88 14.14 6.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 1.0 110.997 179.987 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 59.3 t30 -104.47 -42.35 5.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 1.0 109.273 -179.961 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 18' ' ' CYS . . . . . . . . . . . . . 23.5 p -109.88 -37.65 5.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 1.0 108.289 -179.977 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 101.42 26.96 7.46 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.536 1.147 . . . . 1.0 111.014 -179.982 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.87 128.32 53.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 0.765 . . . . 1.0 109.322 179.95 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -76.4 137.12 39.55 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.508 1.13 . . . . 1.0 110.305 179.985 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 131.14 -41.79 1.47 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.482 1.114 . . . . 1.0 110.998 179.947 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.444 ' O ' ' N ' ' A' ' 15' ' ' CYS . 33.9 p-80 -125.43 167.03 15.55 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 0.784 . . . . 1.0 109.624 179.963 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 33.1 pt -105.15 168.7 2.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 1.0 109.245 -179.965 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.37 -39.24 86.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 1.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.1 ttpp -66.64 -18.6 65.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 1.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.7 t30 -110.97 18.6 19.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 1.0 109.286 -179.938 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 36.4 t -79.59 111.75 16.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 1.0 108.313 -179.983 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . 0.417 ' O ' ' C ' ' A' ' 30' ' ' ALA . 6.2 ptp180 -85.36 -2.72 58.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 1.0 110.285 -179.973 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.417 ' C ' ' O ' ' A' ' 29' ' ' ARG . . . -39.5 99.98 0.21 Allowed Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 1.0 109.27 -179.988 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . 0.412 ' N ' ' O ' ' A' ' 29' ' ' ARG . 18.4 Cg_endo -75.05 70.59 5.29 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.498 1.789 . . . . 1.0 110.978 179.977 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 6.1 ptm180 -133.24 -45.85 0.84 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.546 1.154 . . . . 1.0 110.307 179.962 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -167.75 169.21 11.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.15 . . . . 1.0 109.314 -179.984 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -169.05 -73.21 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 1.0 109.313 179.99 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . -148.4 -176.94 22.27 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.524 1.14 . . . . 1.0 110.976 -179.989 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 24.6 t -89.61 114.69 26.31 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.302 -0.999 . . . . 1.0 108.302 -179.989 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -91.02 14.21 14.59 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.024 -1.102 . . . . 1.0 108.024 179.987 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.465 ' HD2' ' CD ' ' A' ' 52' ' ' ARG . 7.9 tttm -104.6 -44.05 4.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 1.0 109.28 179.996 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.563 ' SG ' ' CE1' ' A' ' 44' ' ' HIS . 15.4 p -108.3 -21.84 12.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 1.0 108.291 -179.982 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 91.45 4.75 67.83 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.462 1.102 . . . . 1.0 111.008 -179.956 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.569 ' HB2' ' CE1' ' A' ' 44' ' ' HIS . 0.0 OUTLIER -76.79 99.34 5.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 0.8 . . . . 1.0 109.324 -179.992 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . 0.489 ' CG ' ' O ' ' A' ' 42' ' ' GLU . 5.1 pt-20 -76.12 87.29 3.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.104 . . . . 1.0 110.335 179.973 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 170.31 -35.12 0.17 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.505 1.128 . . . . 1.0 111.033 179.963 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 0.569 ' CE1' ' HB2' ' A' ' 41' ' ' LYS . 0.8 OUTLIER -114.02 161.09 18.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 0.739 . . . . 1.0 109.655 179.955 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 49' ' ' CYS . 0.9 OUTLIER -119.11 -175.21 2.87 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 1.144 . . . . 1.0 110.293 179.981 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 46' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -56.19 -39.66 72.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.148 . . . . 1.0 110.98 -179.984 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 1.8 ttmt -64.29 -27.74 69.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 1.0 109.301 -179.969 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -112.11 17.26 19.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 1.0 109.334 179.961 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.445 ' N ' ' O ' ' A' ' 45' ' ' GLN . 49.5 t -90.31 109.66 20.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 1.0 108.291 179.999 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 24.0 m -70.27 -6.05 32.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.127 . . . . 1.0 110.389 179.995 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 51' ' ' GLU . . . . . 0.405 ' OE2' ' NZ ' ' A' ' 38' ' ' LYS . 7.1 pt-20 -122.0 32.28 5.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 1.0 110.296 -179.993 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . 0.465 ' CD ' ' HD2' ' A' ' 38' ' ' LYS . 2.6 ttt180 -173.36 130.53 0.46 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 1.0 110.303 179.969 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 7.8 pt20 -173.14 62.69 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 1.148 . . . . 1.0 110.285 179.972 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -175.71 173.94 2.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 1.0 109.282 -179.989 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 1.0 109.273 179.978 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 56' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 030 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_